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Reserpine

AlkaPlorer ID: AK001271

Synonym: None

IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Structure

SMILES: COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@@H](OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)[C@@H]1OC)C1=CC=C(OC)C=C1N4

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InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

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InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Dioscorea cotinifolia Dioscorea Dioscoreaceae Dioscoreales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Drymonia macrophylla Drymonia Gesneriaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ruta oreojasme Ruta Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ostrinia nubilalis Ostrinia Crambidae Lepidoptera Insecta Arthropoda Metazoa Eukaryota
Gentiana pyrenaica Gentiana Gentianaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Alstonia yunnanensis Alstonia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bambusa chungii Bambusa Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Gloxinia erinoides Gloxinia Gesneriaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces roseoviolaceus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Rauvolfia verticillata Rauvolfia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rauvolfia perakensis Rauvolfia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rauvolfia vomitoria Rauvolfia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Salvia amarissima Salvia Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rauvolfia yunnanensis Rauvolfia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Abrus pulchellus Abrus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brugmansia arborea Brugmansia Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rauvolfia serpentina Rauvolfia Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hypericum perforatum Hypericum Hypericaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Vinca major Vinca Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ipomoea alba Ipomoea Convolvulaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 608.6880000000002

TPSA？: 117.78

MolLogP？: 4.171100000000003

Number of H-Donors: 1

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 15848.9 nM None
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Bos taurus Synaptic vesicular amine transporter Ki 1.0 nM 10.1021/jm070875p
Cavia porcellus Leukotriene C4 synthase IC50 nan None None
Cavia porcellus Leukotriene C4 synthase Ki nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor IC50 nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki nan None None
Chlorocebus sabaeus Vero C1008 CC50 25000.0 nM 10.1021/acs.jmedchem.0c00626
Cryptosporidium parvum Cryptosporidium parvum IC50 nan None 10.1016/j.bmc.2010.01.068
Drosophila Drosophila Activity 25.0 % 10.1038/nchembio.78
Electrophorus electricus Acetylcholinesterase Inhibition 5.06 % 10.1016/j.bmc.2012.09.040
Entamoeba histolytica Entamoeba histolytica IC50 nan None 10.1016/j.bmc.2010.01.068
Equus caballus Cholinesterase Inhibition 15.34 % 10.1016/j.bmc.2012.09.040
Escherichia coli Escherichia coli MIC 62.0 ug.mL-1 10.1128/aac.00580-10
Escherichia coli Escherichia coli MIC 128.0 ug.mL-1 10.1128/aac.01048-06
Escherichia coli Escherichia coli MIC 256.0 ug.mL-1 10.1128/aac.01048-06
Escherichia coli K-12 Endonuclease 4 Potency 6309.6 nM None
Homo sapiens 786-0 GI50 14157.94 nM None
Homo sapiens A549 GI50 17988.71 nM None
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens ACHN GI50 15031.42 nM None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor AC50 17678.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 26500.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 19952.6 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 12000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1d adrenergic receptor IC50 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None None
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2c adrenergic receptor Ki nan None None
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor Potency 22387.2 nM None
Homo sapiens Androgen Receptor Potency 28183.8 nM None
Homo sapiens Angiotensin II type 2 (AT-2) receptor IC50 nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor Ki nan None None
Homo sapiens Arachidonate 15-lipoxygenase Potency 19952.6 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 10000.0 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 11577.4 nM None
Homo sapiens ATP-binding cassette sub-family G member 2 IC50 11800.0 nM 10.1016/j.ejmech.2022.114346
Homo sapiens ATP-binding cassette sub-family G member 2 IC50 12600.0 nM 10.1016/j.ejmech.2017.06.047
Homo sapiens ATP-binding cassette sub-family G member 2 IC50 26302.68 nM 10.1016/j.bmc.2008.07.034
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bile acid receptor FXR Potency 2511.9 nM None
Homo sapiens Bile acid receptor FXR Potency 25118.9 nM None
Homo sapiens Bile salt export pump Activity nan None 10.1023/a:1023278211849
Homo sapiens Bile salt export pump IC50 8350.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 8400.0 nM 10.1021/acs.jmedchem.0c00524
Homo sapiens Bile salt export pump IC50 8400.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bile salt export pump IC50 10000.0 nM 10.1124/dmd.112.047068
Homo sapiens Bile salt export pump IC50 10200.0 nM 10.1023/a:1023278211849
Homo sapiens Bloom syndrome protein Potency 17782.8 nM None
Homo sapiens Bradykinin B2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 28183.8 nM None
Homo sapiens CAKI-1 GI50 18113.4 nM None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 37.0 % 10.1021/jm7015683
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 68400.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 1 Ki 295000.0 nM 10.1023/a:1016192413308
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Caspase-1 Potency 7943.3 nM None
Homo sapiens Caspase-7 Potency 7943.3 nM None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens CCRF-CEM GI50 13243.42 nM None
Homo sapiens Cholecystokinin A receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Chromobox protein homolog 1 Potency 39810.7 nM None
Homo sapiens Chromobox protein homolog 1 Potency 50118.7 nM None
Homo sapiens COLO 205 GI50 15667.51 nM None
Homo sapiens Cyclooxygenase-1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 3A4 Potency 3981.1 nM None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens DLD-1 GI50 30549.21 nM None
Homo sapiens DMS-114 GI50 15559.66 nM None
Homo sapiens DMS-273 GI50 19998.62 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3F Potency 31622.8 nM None
Homo sapiens DNA polymerase beta Potency 31622.8 nM None
Homo sapiens DNA polymerase eta Potency 7943.3 nM None
Homo sapiens DNA polymerase iota Potency 10000.0 nM None
Homo sapiens DNA topoisomerase I IC50 160000.0 nM 10.1021/np058007n
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 12999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 29271.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 25118.9 nM None
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Equilibrative nucleoside transporter 1 AC50 28499.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha IC50 nan None None
Homo sapiens Estrogen receptor alpha Ki nan None None
Homo sapiens Estrogen receptor alpha Potency 15848.9 nM None
Homo sapiens Estrogen receptor alpha Potency 39810.7 nM None
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Flap endonuclease 1 Potency 3768.6 nM None
Homo sapiens Flap endonuclease 1 Potency 39810.7 nM None
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 11220.2 nM None
Homo sapiens Geminin Potency 16360.1 nM None
Homo sapiens Geminin Potency 29855.4 nM None
Homo sapiens Ghrelin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon-like peptide 1 receptor Potency 28183.8 nM None
Homo sapiens Glucocorticoid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens Glucocorticoid receptor Potency 3.2 nM None
Homo sapiens GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 11582.1 nM None
Homo sapiens HCC 2998 GI50 27797.13 nM None
Homo sapiens HCT-116 GI50 13740.42 nM None
Homo sapiens HCT-15 GI50 20276.83 nM None
Homo sapiens HEK293 Activity nan None 10.1021/acs.jmedchem.8b00542
Homo sapiens HEK293 Potency 7304.8 nM None
Homo sapiens HEK293 Potency 7943.3 nM None
Homo sapiens Hemoglobin beta chain Potency 31622.8 nM None
Homo sapiens HEp-2 ED50 20.0 ug ml-1 10.1021/np800148w
Homo sapiens HepG2 CC50 nan None 10.1016/j.ejmech.2018.06.013
Homo sapiens HepG2 CC50 nan None 10.1021/acs.jmedchem.8b00791
Homo sapiens HepG2 IC50 relative 11800.0 nM 10.6019/EOS300108
Homo sapiens HERG AC50 1462.4 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens HERG Potency 794.3 nM None
Homo sapiens HERG Potency 5011.9 nM None
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone acetyltransferase GCN5 Potency 7079.5 nM None
Homo sapiens Histone deacetylase 6 Inhibition -1.89 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 0.37 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 2511.9 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 17782.8 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 22387.2 nM None
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 28183.8 nM None
Homo sapiens HL-60 GI50 14223.29 nM None
Homo sapiens HL-60 IC50 67000.0 nM 10.1021/np058007n
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens AUC 8.522 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens Css 0.001 uM 10.1093/toxsci/kft176
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 0.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fabs 50.0 % 10.1124/dmd.110.034629
Homo sapiens HOP-62 GI50 12647.36 nM None
Homo sapiens HOP-92 GI50 10839.27 nM None
Homo sapiens HT-29 GI50 11967.41 nM None
Homo sapiens IGROV-1 GI50 21478.3 nM None
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 44668.4 nM None
Homo sapiens Interleukin-8 Potency 66824.2 nM None
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 32642.7 nM None
Homo sapiens K562 GI50 7112.14 nM None
Homo sapiens Kappa opioid receptor AC50 11710.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None None
Homo sapiens KM12 GI50 18407.72 nM None
Homo sapiens KM-20L2 GI50 16710.91 nM None
Homo sapiens Lethal(3)malignant brain tumor-like protein 1 Potency 28183.8 nM None
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens Liver microsomes CL 18.3 mL.min-1.g-1 10.1016/j.bmcl.2011.12.005
Homo sapiens LXFL 529 GI50 14421.15 nM None
Homo sapiens Lymphoblastoid cell Potency 31622.8 nM None
Homo sapiens Lymphoblastoid cell Potency 39810.7 nM None
Homo sapiens Lymphoblastoid cell Potency 50118.7 nM None
Homo sapiens Lymphoblastoid cell Potency 63095.7 nM None
Homo sapiens Lymphoblastoid cell Potency 79432.8 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 56234.1 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 22387.2 nM None
Homo sapiens M14 GI50 15417.0 nM None
Homo sapiens M19-MEL GI50 20892.96 nM None
Homo sapiens Malme-3M GI50 17498.47 nM None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase ERK2 Potency 7943.3 nM None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens MCF7 FC 3.9 None 10.1021/np500762w
Homo sapiens MCF7 FC 11.0 None 10.1021/acs.jnatprod.6b00782
Homo sapiens MCF7 FC 15.7 None 10.1021/np300739y
Homo sapiens MCF7 FC 15.7 None 10.1021/np500762w
Homo sapiens MCF7 FC 27.6 None 10.1021/np500762w
Homo sapiens MCF7 IC50 0.003 ug.mL-1 10.1021/np500762w
Homo sapiens MCF7 IC50 0.037 ug.mL-1 10.1021/np500762w
Homo sapiens MCF7 IC50 0.31 ug.mL-1 10.1021/np500762w
Homo sapiens MCF7 Inhibition 38.0 % 10.1021/np200864m
Homo sapiens Melanocortin receptor 3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 12589.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 12589.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 14125.4 nM None
Homo sapiens MOLT-4 GI50 7194.49 nM None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens M-phase phosphoprotein 8 Potency 19952.6 nM None
Homo sapiens M-phase phosphoprotein 8 Potency 37685.8 nM None
Homo sapiens MRC5 GI50 14700.0 nM 10.1016/j.ejmech.2018.03.028
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 3766.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor IC50 4152.0 nM None
Homo sapiens Mu opioid receptor Ki 1686.0 nM None
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Muscleblind-like protein 1 Potency 39810.7 nM None
Homo sapiens NCI-H226 GI50 19633.6 nM None
Homo sapiens NCI-H23 GI50 18071.74 nM None
Homo sapiens NCI-H322M GI50 22181.96 nM None
Homo sapiens NCI-H460 GI50 18923.44 nM None
Homo sapiens NCI-H522 GI50 17864.88 nM None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide S receptor Potency 10000.0 nM None
Homo sapiens Neuropeptide Y receptor type 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter AC50 13617.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 25929.0 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 53080.4 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 54482.7 nM None
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 39810.7 nM None
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 44668.4 nM None
Homo sapiens Nuclear receptor ROR-gamma Potency 37578.0 nM None
Homo sapiens OVCAR-3 GI50 18323.14 nM None
Homo sapiens OVCAR-4 GI50 12735.03 nM None
Homo sapiens OVCAR-5 GI50 38018.94 nM None
Homo sapiens OVCAR-8 GI50 19633.6 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 23934.1 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 50118.7 nM None
Homo sapiens Peripheral myelin protein 22 Potency 47754.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 8912.5 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 11220.2 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 22387.2 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 35481.3 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 14125.4 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 28183.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma Potency 39810.7 nM None
Homo sapiens P-glycoprotein 1 Activity nan None 10.1016/j.bbrc.2004.01.156
Homo sapiens P-glycoprotein 1 Activity nan None 10.1074/jbc.m010173200
Homo sapiens P-glycoprotein 1 Activity nan None None
Homo sapiens P-glycoprotein 1 FC 4.4 None 10.1021/np300739y
Homo sapiens P-glycoprotein 1 FC 29.2 None 10.1021/np300739y
Homo sapiens P-glycoprotein 1 Hill coefficient 1.88 None 10.1016/j.bmc.2007.07.024
Homo sapiens P-glycoprotein 1 IC50 500.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 2100.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 2600.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 3019.95 nM 10.1016/j.bmc.2007.07.024
Homo sapiens P-glycoprotein 1 IC50 3235.94 nM 10.1016/j.bmc.2007.07.024
Homo sapiens P-glycoprotein 1 IC50 3235.94 nM 10.1016/j.bmc.2008.07.034
Homo sapiens P-glycoprotein 1 IC50 3900.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 5300.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 IC50 6100.0 nM 10.1006/bbrc.2001.6000
Homo sapiens P-glycoprotein 1 Inhibition nan % 10.1021/np200864m
Homo sapiens P-glycoprotein 1 Inhibition nan % 10.1021/np300739y
Homo sapiens P-glycoprotein 1 Ki 100.0 nM 10.1021/jm020941h
Homo sapiens P-glycoprotein 1 Ki 970.0 nM 10.1124/mol.61.5.964
Homo sapiens P-glycoprotein 1 Ki 2310.0 nM 10.1023/a:1022359300826
Homo sapiens P-glycoprotein 1 Ki 11500.0 nM 10.1023/a:1016140429238
Homo sapiens P-glycoprotein 1 Ki 12200.0 nM 10.1124/mol.61.5.964
Homo sapiens P-glycoprotein 1 % maximum response 51.1 % None
Homo sapiens P-glycoprotein 1 Papp 68.1 nm/s None
Homo sapiens P-glycoprotein 1 Papp 253.0 nm/s None
Homo sapiens P-glycoprotein 1 Ratio_ATPase activity 3.85 None None
Homo sapiens P-glycoprotein 1 Ratio_Papp 3.71 None None
Homo sapiens Phosphodiesterase 3A AC50 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 5A IC50 nan None None
Homo sapiens Phosphodiesterase 5A Ki nan None None
Homo sapiens Platelet activating factor receptor IC50 nan None None
Homo sapiens Platelet activating factor receptor Ki nan None None
Homo sapiens Pregnane X receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 17782.8 nM None
Homo sapiens Progesterone receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Regulator of G-protein signaling 4 Potency 18869.7 nM None
Homo sapiens Retinoid X receptor alpha Potency 6309.6 nM None
Homo sapiens Retinoid X receptor alpha Potency 7079.5 nM None
Homo sapiens Retinoid X receptor alpha Potency 31622.8 nM None
Homo sapiens RPMI-8226 GI50 6902.4 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 25118.9 nM None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 1000.0 nM 10.1021/acs.jmedchem.8b00542
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens SF-268 GI50 28054.34 nM None
Homo sapiens SF-295 GI50 17701.09 nM None
Homo sapiens SF-539 GI50 11614.49 nM None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens SK-MEL-2 GI50 19275.25 nM None
Homo sapiens SK-MEL-28 GI50 10000.0 nM None
Homo sapiens SK-MEL-5 GI50 15739.83 nM None
Homo sapiens SNB-19 GI50 16218.1 nM None
Homo sapiens SNB-75 GI50 2697.74 nM None
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) IC50 1600.0 nM 10.1021/jm00381a019
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) Inhibition 100.0 % 10.1021/jm00381a019
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 67.2 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 25.4 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 72.3 % 10.1021/jm300212s
Homo sapiens SR GI50 6123.5 nM None
Homo sapiens SW-620 GI50 26791.68 nM None
Homo sapiens Synaptic vesicular amine transporter Bmax 0.942 pmol/mg 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter FC 8.0 None 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter IC50 13.2 nM 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter IC50 15.5 nM 10.5281/zenodo.7360403
Homo sapiens Synaptic vesicular amine transporter K 0.028 None 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter Kd 8.0 nM 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter Ki 5.26 nM 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter Ki 410.0 nM 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter Ki 630.0 nM 10.1021/acs.jmedchem.8b00542
Homo sapiens Synaptic vesicular amine transporter T1/2 3.0 hr 10.1021/acs.jmedchem.8b00542
Homo sapiens THP-1 CC50 nan None 10.1021/acs.jmedchem.8b00791
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombopoietin Potency 31622.8 nM None
Homo sapiens Thromboxane A2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Thyroid hormone receptor beta-1 Potency 31622.8 nM None
Homo sapiens Thyroid hormone receptor beta-1 Potency 50118.7 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 15848.9 nM None
Homo sapiens TK-10 GI50 17458.22 nM None
Homo sapiens Type-1 angiotensin II receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosine-protein kinase FYN IC50 nan None None
Homo sapiens Tyrosine-protein kinase FYN Ki nan None None
Homo sapiens Tyrosine-protein kinase LCK IC50 nan None None
Homo sapiens Tyrosine-protein kinase LCK Ki nan None None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 10000.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18356.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 33498.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 44668.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 56234.1 nM None
Homo sapiens U-251 GI50 14962.36 nM None
Homo sapiens UACC-257 GI50 15631.48 nM None
Homo sapiens UACC-62 GI50 13304.54 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 22387.2 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 28183.8 nM None
Homo sapiens UO-31 GI50 15100.8 nM None
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Homo sapiens Vasopressin V2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vesicular amine transporter 1 IC50 50.0 nM 10.5281/zenodo.7360413
Homo sapiens Vitamin D receptor Potency 12589.3 nM None
Homo sapiens Vitamin D receptor Potency 31622.8 nM None
Homo sapiens Vitamin D receptor Potency 35481.3 nM None
Homo sapiens Vitamin D receptor Potency 50118.7 nM None
Influenza A virus Nonstructural protein 1 Potency 4466.8 nM None
Leishmania amazonensis Leishmania amazonensis IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania donovani Leishmania donovani IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania infantum Leishmania infantum IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania major Leishmania major IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania mexicana Leishmania mexicana IC50 nan None 10.1016/j.bmc.2010.01.068
Mus musculus Bile salt export pump Activity nan None None
Mus musculus Monoamine oxidase A Activity nan None 10.1021/jm800656v
Mus musculus Mus musculus Activity 100.0 % 10.1007/s00044-007-9041-8
Mus musculus Mus musculus Activity nan None 10.1021/jm00187a001
Mus musculus Mus musculus Group performance time 9.0 s 10.1021/jm00377a006
Mus musculus Mus musculus TIME 6.0 hr 10.1021/jm00377a006
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus P-glycoprotein 1 Ki 17900.0 nM 10.1124/jpet.102.037549
Mus musculus P-glycoprotein 3 Activity nan None 10.1124/jpet.102.037549
Mus musculus P-glycoprotein 3 Ki 4030.0 nM 10.1124/jpet.102.037549
Mus musculus Plasma Ratio AUC 1.2 None 10.1124/dmd.110.034629
Mus musculus Synaptic vesicular amine transporter IC50 1.79 nM 10.1021/acs.jmedchem.8b00542
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 2.0 ug.mL-1 10.1128/aac.00550-09
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC nan None 10.1128/aac.00550-09
Mycobacterium tuberculosis variant bovis BCG Mycobacterium tuberculosis variant bovis BCG MIC 2.0 ug.mL-1 10.1128/aac.00550-09
Mycolicibacterium smegmatis Mycolicibacterium smegmatis FICI 0.4 None 10.1016/j.ejmech.2013.06.024
Mycolicibacterium smegmatis Mycolicibacterium smegmatis MIC 256.0 ug.mL-1 10.1016/j.ejmech.2013.06.024
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
Plasmodium falciparum Plasmodium falciparum IC50 316.23 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 794.33 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 1258.93 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 1995.26 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 2511.89 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 nan None 10.1016/j.bmc.2010.01.068
Plasmodium falciparum Plasmodium falciparum Potency 928.5 nM None
Plasmodium falciparum Plasmodium falciparum Potency 1471.6 nM None
Plasmodium falciparum Plasmodium falciparum Potency 1651.1 nM None
Plasmodium falciparum Plasmodium falciparum Potency 4775.5 nM None
Plasmodium falciparum Plasmodium falciparum Potency 7568.6 nM None
Pneumocystis carinii Pneumocystis carinii IC50 nan None 10.1016/j.bmc.2010.01.068
Pseudomonas aeruginosa Pseudomonas aeruginosa GI nan None 10.1021/jm501628s
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Androgen Receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Cyclooxygenase-1 AC50 18800.1 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 5623.4 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 8912.5 nM None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Peripheral myelin protein 22 Potency 18105.6 nM None
Rattus norvegicus Rattus norvegicus Blood pressure -34.0 mmHg 10.1021/jm001017v
Rattus norvegicus Rattus norvegicus Blood pressure -31.0 mmHg 10.1021/jm00072a016
Rattus norvegicus Rattus norvegicus Blood pressure -27.0 mmHg 10.1021/jm001017v
Rattus norvegicus Rattus norvegicus Blood pressure -24.0 mmHg 10.1021/jm00072a016
Rattus norvegicus Rattus norvegicus BP -35.0 mmHg 10.1021/jm991004l
Rattus norvegicus Rattus norvegicus BP -29.0 mmHg 10.1021/jm991004l
Rattus norvegicus Rattus norvegicus BP 117.0 mmHg 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change -32.0 % 10.1016/s0960-894x(99)00569-7
Rattus norvegicus Rattus norvegicus Change -31.0 % 10.1016/s0960-894x(99)00569-7
Rattus norvegicus Rattus norvegicus Change -22.0 % 10.1016/s0960-894x(99)00569-7
Rattus norvegicus Rattus norvegicus Change -15.0 % 10.1016/s0960-894x(99)00569-7
Rattus norvegicus Rattus norvegicus Change in BP -23.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in BP -18.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in BP -16.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in BP -12.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in BP -10.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in BP -7.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in heart rate -44.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in heart rate -40.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in heart rate -34.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in heart rate -32.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus Change in heart rate -10.0 None 10.1021/jm00377a006
Rattus norvegicus Rattus norvegicus dp/dt -1580.0 mmHg s-1 10.1021/jm00072a016
Rattus norvegicus Rattus norvegicus dP/dt -1438.0 mmHg s-1 10.1021/jm991004l
Rattus norvegicus Rattus norvegicus Heart rate -51.0 beats min-1 10.1021/jm991004l
Rattus norvegicus Rattus norvegicus Heart rate -47.0 beats min-1 10.1021/jm00072a016
Rattus norvegicus Rattus norvegicus Heart rate 364.0 beats min-1 10.1021/jm00377a006
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki nan None None
Rattus norvegicus Solute carrier family 22 member 1 Ki 20000.0 nM 10.1038/372549a0
Rattus norvegicus Solute carrier family 22 member 2 Activity nan None 10.1074/jbc.273.47.30915
Rattus norvegicus Synaptic vesicular amine transporter AC50 1.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 19952.6 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 44668.4 nM None
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 8834.9 nM 10.1038/s41467-023-40064-9
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 20596.2 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.08 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 21.65 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.08143 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.79 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 2.65 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 64.21 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.5543 None 10.1101/2020.04.03.023846
Severe acute respiratory syndrome-related coronavirus SARS-CoV IC50 3400.0 nM 10.1021/acs.jmedchem.0c00626
Staphylococcus aureus Quinolone resistance protein norA Activity 1.56 ug ml-1 10.1016/j.ejmech.2018.06.013
Staphylococcus aureus Quinolone resistance protein norA Activity 4.0 ug ml-1 10.1021/jm401808n
Staphylococcus aureus Quinolone resistance protein norA Activity 84.8 % 10.1021/jm1003304
Staphylococcus aureus Quinolone resistance protein norA Activity 100.0 ug ml-1 10.1021/acs.jmedchem.8b00791
Staphylococcus aureus Quinolone resistance protein norA FC 2.0 None 10.1016/j.bmc.2008.09.042
Staphylococcus aureus Quinolone resistance protein norA FC 2.0 None 10.1016/j.ejmech.2010.05.006
Staphylococcus aureus Quinolone resistance protein norA FC 2.0 None 10.1021/jm701623q
Staphylococcus aureus Quinolone resistance protein norA FC 4.0 None 10.1016/j.bmc.2008.09.042
Staphylococcus aureus Quinolone resistance protein norA FC 4.0 None 10.1016/j.ejmech.2010.05.006
Staphylococcus aureus Quinolone resistance protein norA FC 4.0 None 10.1016/j.ejmech.2018.03.028
Staphylococcus aureus Quinolone resistance protein norA FC 4.0 None 10.1021/jm400262a
Staphylococcus aureus Quinolone resistance protein norA FC 4.0 None 10.1021/jm701623q
Staphylococcus aureus Quinolone resistance protein norA FC 8.0 None 10.1128/aac.00216-07
Staphylococcus aureus Quinolone resistance protein norA FICI 0.25 None 10.1016/j.bmc.2012.05.025
Staphylococcus aureus Quinolone resistance protein norA IC50 7000.0 nM 10.1021/jm200370y
Staphylococcus aureus Quinolone resistance protein norA IC50 8000.0 nM 10.1128/aac.00216-07
Staphylococcus aureus Quinolone resistance protein norA IC50 8200.0 nM 10.1016/j.bmc.2012.05.025
Staphylococcus aureus Quinolone resistance protein norA IC50 9000.0 nM 10.1016/j.bmc.2023.117187
Staphylococcus aureus Quinolone resistance protein norA IC50 9000.0 nM 10.1021/acs.jmedchem.7b00215
Staphylococcus aureus Quinolone resistance protein norA IC50 9200.0 nM 10.1016/j.ejmech.2018.06.013
Staphylococcus aureus Quinolone resistance protein norA IC50 9200.0 nM 10.1021/acs.jmedchem.8b00791
Staphylococcus aureus Quinolone resistance protein norA IC50 9200.0 nM 10.1021/jm400262a
Staphylococcus aureus Quinolone resistance protein norA Inhibition 30.0 % 10.1016/j.bmc.2012.05.025
Staphylococcus aureus Quinolone resistance protein norA Inhibition 48.1 % 10.1016/j.bmc.2012.05.025
Staphylococcus aureus Quinolone resistance protein norA Inhibition 71.8 % 10.1016/j.bmc.2012.05.025
Staphylococcus aureus Quinolone resistance protein norA Inhibition 73.0 % 10.1016/j.ejmech.2015.02.056
Staphylococcus aureus Quinolone resistance protein norA Inhibition 81.0 % 10.1016/j.ejmech.2008.01.042
Staphylococcus aureus Quinolone resistance protein norA Inhibition 81.6 % 10.1021/jm701623q
Staphylococcus aureus Quinolone resistance protein norA Inhibition 82.0 % 10.1016/j.ejmech.2018.06.013
Staphylococcus aureus Quinolone resistance protein norA Inhibition 82.0 % 10.1021/jm400262a
Staphylococcus aureus Quinolone resistance protein norA Inhibition 83.06 % 10.1016/j.bmc.2018.12.008
Staphylococcus aureus Quinolone resistance protein norA Inhibition 84.8 % 10.1021/acs.jmedchem.8b00791
Staphylococcus aureus Quinolone resistance protein norA Inhibition 84.8 % 10.1021/jm1011963
Staphylococcus aureus Quinolone resistance protein norA Inhibition 84.8 % 10.1021/jm200370y
Staphylococcus aureus Quinolone resistance protein norA Inhibition 84.8 % 10.1021/jm201446h
Staphylococcus aureus Quinolone resistance protein norA Inhibition 85.0 % 10.1039/C2MD20101A
Staphylococcus aureus Quinolone resistance protein norA Inhibition 85.1 % 10.1016/j.bmc.2012.05.025
Staphylococcus aureus Quinolone resistance protein norA Inhibition nan % 10.1016/j.bmc.2018.12.008
Staphylococcus aureus Quinolone resistance protein norA Inhibition nan % 10.1021/acs.jmedchem.6b01439
Staphylococcus aureus Quinolone resistance protein norA Inhibition nan % 10.1021/acs.jmedchem.8b00791
Staphylococcus aureus Quinolone resistance protein norA Inhibition nan % 10.1021/jm200370y
Staphylococcus aureus Quinolone resistance protein norA Inhibition nan % 10.1021/jm201446h
Staphylococcus aureus Quinolone resistance protein norA Inhibition nan % 10.1021/jm400262a
Staphylococcus aureus Quinolone resistance protein norA Inhibition nan % 10.1039/C2MD20101A
Staphylococcus aureus Quinolone resistance protein norA MEC 25.0 ug ml-1 10.1016/j.bmc.2018.12.008
Staphylococcus aureus Quinolone resistance protein norA MEC 25.0 ug ml-1 10.1016/j.ejmech.2010.05.006
Staphylococcus aureus Quinolone resistance protein norA MIC 2.0 ug.mL-1 10.1016/j.bmc.2008.05.030
Staphylococcus aureus Quinolone resistance protein norA MIC 4.0 ug.mL-1 10.1016/j.bmc.2008.05.030
Staphylococcus aureus Quinolone resistance protein norA MMC 6.57 uM 10.1016/j.ejmech.2015.02.056
Staphylococcus aureus Staphylococcus aureus Activity 10.0 % 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus Activity 32.9 uM 10.1016/j.ejmech.2018.03.028
Staphylococcus aureus Staphylococcus aureus Activity 40.0 % 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus Activity 72.0 % 10.1016/j.bmc.2007.04.023
Staphylococcus aureus Staphylococcus aureus Activity 54056.0 None 10.1016/j.ejmech.2022.114391
Staphylococcus aureus Staphylococcus aureus Activity 101532.7 None 10.1016/j.ejmech.2022.114391
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/acs.jmedchem.8b00791
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/jm200370y
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/jm400262a
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1039/C2MD20101A
Staphylococcus aureus Staphylococcus aureus Concentration 20.0 ug ml-1 10.1016/j.bmcl.2004.04.018
Staphylococcus aureus Staphylococcus aureus Drug uptake 270.0 ng/mg 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus Drug uptake 400.0 ng/mg 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus FC 0.0 None 10.1007/s00044-012-0401-7
Staphylococcus aureus Staphylococcus aureus FC 0.0 None 10.1016/j.bmc.2018.12.008
Staphylococcus aureus Staphylococcus aureus FC 2.0 None 10.1016/j.bmc.2018.12.008
Staphylococcus aureus Staphylococcus aureus FC 2.0 None 10.1016/j.ejmech.2018.03.028
Staphylococcus aureus Staphylococcus aureus FC 2.0 None 10.1021/acs.jnatprod.9b01006
Staphylococcus aureus Staphylococcus aureus GI nan None 10.1016/j.bmc.2018.12.008
Staphylococcus aureus Staphylococcus aureus Inhibition 22.29 % 10.1016/j.bmcl.2022.128743
Staphylococcus aureus Staphylococcus aureus Inhibition 72.1 % 10.1016/j.bmcl.2022.128743
Staphylococcus aureus Staphylococcus aureus Inhibition nan % 10.1021/acs.jnatprod.9b01006
Staphylococcus aureus Staphylococcus aureus IZ 9.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 12.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 13.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 16.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 18.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 19.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 20.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 21.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 22.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 24.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 25.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 27.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus IZ 28.0 mm 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus MEC 25.0 ug ml-1 10.1007/s00044-012-0401-7
Staphylococcus aureus Staphylococcus aureus MIC 1.0 ug.mL-1 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus MIC 8.0 ug.mL-1 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus MIC 16.0 ug.mL-1 10.1021/acs.jnatprod.9b01006
Staphylococcus aureus Staphylococcus aureus MIC 64.0 ug.mL-1 10.1021/acs.jnatprod.9b01006
Staphylococcus aureus Staphylococcus aureus MIC 64.0 ug.mL-1 10.1021/jm401808n
Staphylococcus aureus Staphylococcus aureus MIC 100.0 ug.mL-1 10.1016/j.ejmech.2018.06.013
Staphylococcus aureus Staphylococcus aureus MIC 100.0 ug.mL-1 10.1021/acs.jmedchem.8b00791
Staphylococcus aureus Staphylococcus aureus MIC 100.0 ug.mL-1 10.1021/jm200370y
Staphylococcus aureus Staphylococcus aureus MIC 100.0 ug.mL-1 10.1021/jm201446h
Staphylococcus aureus Staphylococcus aureus MIC 100.0 ug.mL-1 10.1021/jm400262a
Staphylococcus aureus Staphylococcus aureus MIC 100.0 ug.mL-1 10.1039/C2MD20101A
Staphylococcus aureus Staphylococcus aureus MIC 128.0 ug.mL-1 10.1021/jm701623q
Staphylococcus aureus Staphylococcus aureus MIC 512.0 ug.mL-1 10.1128/aac.01306-05
Staphylococcus aureus Staphylococcus aureus MIC 33000.0 nM 10.1016/j.bmcl.2006.12.059
Staphylococcus aureus Staphylococcus aureus MIC 150000.0 nM 10.1021/jm400262a
Staphylococcus aureus Staphylococcus aureus MIC 164000.0 nM 10.1016/j.ejmech.2018.06.013
Staphylococcus aureus Staphylococcus aureus MIC 164000.0 nM 10.1021/acs.jmedchem.8b00791
Staphylococcus aureus Staphylococcus aureus MIC 164000.0 nM 10.1021/jm200370y
Staphylococcus aureus Staphylococcus aureus MIC nan None 10.1021/acs.jmedchem.8b00791
Streptococcus pneumoniae Streptococcus pneumoniae Activity nan None 10.1128/aac.00391-07
Streptococcus pneumoniae Streptococcus pneumoniae MIC 64.0 ug.mL-1 10.1128/aac.01644-07
Streptococcus pneumoniae Streptococcus pneumoniae MIC 256.0 ug.mL-1 10.1128/aac.01644-07
Toxoplasma gondii Toxoplasma gondii IC50 nan None 10.1016/j.bmc.2010.01.068
Trichomonas vaginalis Trichomonas vaginalis IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei 6-phospho-1-fructokinase Potency 30131.3 nM None
Trypanosoma brucei Trypanosoma brucei IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma cruzi Trypanosoma cruzi IC50 nan None 10.1016/j.bmc.2010.01.068
None ADMET Activity 0.5 mg 10.1021/acs.jmedchem.0c00524
None ADMET Papp 2.3 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 2.7 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 3.6 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 3.9 ucm/s 10.1124/dmd.110.034629
None ADMET Ratio -16.0 None 10.1124/dmd.110.034629
None ADMET Ratio -5.0 None 10.1124/dmd.110.034629
None ADMET Ratio 0.6 None 10.1124/dmd.110.034629
None ADMET Ratio 0.7 None 10.1124/dmd.110.034629
None ADMET Ratio 10.0 None 10.1124/dmd.110.034629
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None Molecular identity unknown Activity nan None 10.1016/j.bmcl.2022.128743
None Molecular identity unknown Potency 10000.0 nM None
None Molecular identity unknown Potency 35481.3 nM None
None Molecular identity unknown Potency 74978.0 nM None
None Molecular identity unknown RFU 0.35 None 10.1016/j.bmcl.2022.128743
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET IC50 nan None 10.1016/j.bmc.2010.01.068
None NON-PROTEIN TARGET Potency 281.8 nM None
None NON-PROTEIN TARGET Potency 891.3 nM None
None NON-PROTEIN TARGET Potency 1258.9 nM None
None NON-PROTEIN TARGET Potency 1778.3 nM None
None NON-PROTEIN TARGET Potency 1995.3 nM None
None NON-PROTEIN TARGET Potency 2238.7 nM None
None NON-PROTEIN TARGET Potency 2818.4 nM None
None NON-PROTEIN TARGET Ratio 0.009 None 10.1021/np960024c
None NON-PROTEIN TARGET Ratio 0.02 None 10.1021/np960024c
None NON-PROTEIN TARGET Ratio 0.04 None 10.1021/np960024c
None NON-PROTEIN TARGET Ratio 0.05 None 10.1021/np960024c
None NON-PROTEIN TARGET Ratio 0.08 None 10.1021/np960024c
None No relevant target Intrinsic_solubility -6.05 None 10.1021/jm701623q
None No relevant target LogP 3.72 None 10.1021/jm070524a
None No relevant target LogP 4.0 None 10.1021/jm701623q
None No relevant target pKa 6.6 None 10.1021/jm070524a
None No relevant target pKa 7.25 None 10.1021/jm020941h
None No relevant target Solubility 5000.0 nM 10.1021/acs.jmedchem.7b01537
None No relevant target Solubility 10000.0 nM 10.1021/acsmedchemlett.1c00328
None No relevant target Solubility 15600.0 nM 10.1016/j.ejmech.2014.02.003
None No relevant target Solubility 15600.0 nM 10.1016/j.ejmech.2015.06.031
None No relevant target Solubility 31300.0 nM 10.1021/acs.jmedchem.6b00233
None No relevant target Solubility 31300.0 nM 10.1021/acs.jmedchem.7b00392
None No relevant target Solubility 31300.0 nM 10.1021/jm401905m
None Unchecked Ac50 7.943 uM None
None Unchecked Ac50 12.59 uM None
None Unchecked Ac50 25.12 uM None
None Unchecked Ac50 28.18 uM None
None Unchecked Ac50 31.62 uM None
None Unchecked AC50 7943.3 nM None
None Unchecked AC50 12589.3 nM None
None Unchecked AC50 25118.9 nM None
None Unchecked AC50 28183.8 nM None
None Unchecked AC50 28190.0 nM None
None Unchecked AC50 31622.8 nM None
None Unchecked Activity 0.3 None 10.1016/j.ejmech.2022.114391
None Unchecked Activity 0.96 None 10.1016/j.ejmech.2022.114391
None Unchecked Activity 1.0 ug ml-1 10.1128/aac.01644-07
None Unchecked Activity 24.6 % 10.1128/aac.01644-07
None Unchecked Activity 26.7 % 10.1128/aac.01644-07
None Unchecked Activity 32.9 % 10.1128/aac.01644-07
None Unchecked Activity 79.2 % 10.1021/np960024c
None Unchecked Activity nan None 10.1016/j.bmcl.2022.128743
None Unchecked Activity nan None 10.1016/j.ejmech.2013.06.024
None Unchecked Activity nan None 10.1021/np960024c
None Unchecked Activity nan None 10.1128/aac.00391-07
None Unchecked Activity ratio 0.08 None 10.1021/jm00377a006
None Unchecked FC 0.0 None 10.1128/aac.00216-07
None Unchecked FC 0.758 None 10.1016/j.bmc.2019.05.025
None Unchecked FC 1.3 None 10.1128/aac.00853-09
None Unchecked FC 1.388 None 10.1016/j.bmc.2019.05.025
None Unchecked FC 1.6 None 10.1128/aac.01644-07
None Unchecked FC 2.0 None 10.1128/aac.00853-09
None Unchecked FC 2.1 None 10.1128/aac.01644-07
None Unchecked FC 2.3 None 10.1128/aac.01644-07
None Unchecked FC 2.5 None 10.1128/aac.00853-09
None Unchecked FC 2.7 None 10.1128/aac.00853-09
None Unchecked FC 2.8 None 10.1128/aac.01644-07
None Unchecked FC 2.9 None 10.1128/aac.01644-07
None Unchecked FC 3.0 None 10.1021/acs.jnatprod.6b00782
None Unchecked FC 3.3 None 10.1128/aac.00853-09
None Unchecked FC 4.0 None 10.1016/j.ejmech.2013.06.024
None Unchecked FC 4.0 None 10.1128/aac.00216-07
None Unchecked FC 4.0 None 10.1128/aac.00853-09
None Unchecked FC 4.4 None 10.1021/np300414d
None Unchecked FC 5.0 None 10.1021/acs.jnatprod.8b00565
None Unchecked FC 15.7 None 10.1021/np300414d
None Unchecked FC 20.0 None 10.1021/acs.jnatprod.6b00782
None Unchecked FC 29.2 None 10.1021/acs.jnatprod.8b00565
None Unchecked FC 29.2 None 10.1021/np300414d
None Unchecked Hepatotoxicity (acute) 3.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 774.0 nM None
None Unchecked IC50 821.0 nM None
None Unchecked IC50 2050.0 nM None
None Unchecked IC50 3707.0 nM None
None Unchecked IC50 9150.0 nM 10.1016/j.ejmech.2020.112359
None Unchecked IC50 20000.0 nM 10.1021/np058007n
None Unchecked IC50 nan None None
None Unchecked Inhibition 32.0 % 10.1016/j.ejmech.2008.01.042
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Ki 528.0 nM None
None Unchecked Ki 706.0 nM None
None Unchecked Ki 1993.0 nM None
None Unchecked Ki 3295.0 nM None
None Unchecked Ki nan None None
None Unchecked Potency 163.6 nM None
None Unchecked Potency 1412.5 nM None
None Unchecked Potency 1835.6 nM None
None Unchecked Potency 2238.7 nM None
None Unchecked Potency 3548.1 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 10318.3 nM None
None Unchecked Potency 15848.9 nM None
None Unchecked Potency 16360.1 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 21131.7 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 26603.2 nM None
None Unchecked Potency 29092.9 nM None
None Unchecked Potency 31622.8 nM None
None Unchecked Potency 50118.7 nM None
None Unchecked Ratio 0.0 None 10.1093/toxsci/kft176
None Unchecked Ratio 7e-05 None 10.1093/toxsci/kft176
None Unchecked Ratio CC50/EC50 7.3 None 10.1021/acs.jmedchem.0c00626
None Unchecked Ratio ED50 2.0 None 10.1021/np960024c
None Unchecked Ratio ED50 4.0 None 10.1021/np960024c
None Unchecked Ratio ED50 8.0 None 10.1021/np960024c
None Unchecked Ratio ED50 17.0 None 10.1021/np960024c
None Unchecked Ratio ED50 25.0 None 10.1021/np960024c
None Unchecked Ratio IC50 3.9 None 10.1021/np200864m
None Unchecked Ratio IC50 15.7 None 10.1021/np200864m
None Unchecked Ratio IC50 27.6 None 10.1021/np200864m
None Unchecked RFU nan None 10.1016/j.bmcl.2022.128743

Metabolism Information