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1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

AlkaPlorer ID: AK323403

Synonym: None

IUPAC Name: 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

Structure

SMILES: CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

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InChI: InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

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InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N

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Reference

PubChem CID: 4932

CAS: 107300-59-4

NPASS: NPC482238

COCONUT: CNP0341416.2

Source

Species Genus Family Order Class Phylum Kingdom Domain
Euphorbia dulcis Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 341.4510000000001

TPSA？: 58.56

MolLogP？: 3.2414000000000023

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 18.62 % 10.6019/CHEMBL4513141
Bacillus anthracis Anthrax lethal factor FC 3.1 None 10.1128/aac.01184-06
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans Inhibition 0.01 % 10.6019/CHEMBL4513141
Cavia porcellus Cavia porcellus EC25 1.85 ug ml-1 10.1021/jm00152a013
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
Cavia porcellus Voltage-dependent L-type calcium channel subunit alpha-1C IC50 1800.0 nM 10.1002/jat.2784
Cavia porcellus Voltage-dependent L-type calcium channel subunit alpha-1C IC50 1800.0 nM 10.1093/cvr/cvr044
Cryptococcus neoformans Cryptococcus neoformans Inhibition -5.76 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition 8.72 % 10.6019/CHEMBL4513141
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None 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 30000.0 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 Alpha-1a adrenergic receptor AC50 7799.9 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 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 30000.0 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 7100.0 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 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 Ataxin-2 Potency 15848.9 nM None
Homo sapiens Ataxin-2 Potency 17782.8 nM None
Homo sapiens Beta-1 adrenergic receptor AC50 380.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor IC50 354.0 nM None
Homo sapiens Beta-1 adrenergic receptor Ki 205.0 nM None
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 52.0 nM None
Homo sapiens Beta-2 adrenergic receptor Ki 36.0 nM None
Homo sapiens Beta-3 adrenergic receptor IC50 424.0 nM None
Homo sapiens Beta-3 adrenergic receptor Ki 318.0 nM None
Homo sapiens Bile salt export pump IC50 53700.0 nM 10.1124/dmd.112.047068
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bradykinin B2 receptor AC50 30000.0 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 Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 58.0 % 10.1021/jm7015683
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 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 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 ED50 0.29 uM l-1 10.1021/jm960384x
Homo sapiens CCRF-CEM ED50 3.55 uM l-1 10.1021/jm960384x
Homo sapiens CCRF-CEM ED50 88.0 nM 10.1021/jm00014a031
Homo sapiens CCRF-CEM RP 16.0 None 10.1021/jm00014a031
Homo sapiens CCRF-CEM Uptake 65.0 % 10.1021/jm00014a031
Homo sapiens CCRF-CEM/VCR-1000 IC50 1080.0 nM 10.1021/jm030876r
Homo sapiens Cholecystokinin A receptor AC50 30000.0 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 Cholecystokinin B receptor 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 Activity nan None None
Homo sapiens Cytochrome P450 1A2 IC50 3292.0 nM 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 Activity nan None None
Homo sapiens Cytochrome P450 2D6 IC50 4603.4 nM None
Homo sapiens Cytochrome P450 2D6 Inhibition 12.0 % 10.1021/jm300286a
Homo sapiens Cytochrome P450 2D6 Inhibition 25.0 % 10.1021/jm300286a
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 2J2 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 51 IC50 200000.0 nM 10.1124/dmd.106.013888
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 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 D1 receptor Potency 10000.0 nM 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 6599.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 1868.0 nM None
Homo sapiens Dopamine transporter Ki 1484.0 nM None
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 30000.0 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 beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 17000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 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 H4 Activity 62.87 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 78.75 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 99.78 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 99.88 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 102.73 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 113.22 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 114.56 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 114.69 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 210.4 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 271.21 % 10.1073/pnas.0709695104
Homo sapiens H4 Activity 385.97 % 10.1073/pnas.0709695104
Homo sapiens HEK293 Potency 1157.7 nM None
Homo sapiens Hepatocyte CL 47.8 uL.min-1.(10^6cells)-1 10.1124/dmd.111.042309
Homo sapiens HepG2 IC50 nan None 10.1016/j.ejmech.2020.113028
Homo sapiens HERG AC50 660.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 440.0 nM 10.1093/cvr/cvr044
Homo sapiens HERG IC50 800.0 nM 10.1016/j.bmcl.2004.06.070
Homo sapiens HERG IC50 2880.0 nM 10.1021/jm2005546
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Inhibition 96.9 % 10.1021/jm2005546
Homo sapiens HERG Ki nan None 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 deacetylase 6 Inhibition -19.31 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 12.03 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens CL 10.0 mL.min-1.kg-1 10.1124/dmd.111.042309
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 3.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Vdss 3.6 L.kg-1 10.1016/j.ejmech.2009.06.004
Homo sapiens Huh-7 CC50 28860.0 nM 10.1073/pnas.0802982105
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 Inward rectifier potassium channel 2 Inhibition 0.2 % 10.1021/jm2005546
Homo sapiens Kappa opioid receptor AC50 30000.0 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 Kir3.1/Kir3.4 Inhibition 46.4 % 10.1021/jm2005546
Homo sapiens Kir3.1/Kir3.4 Inhibition 60.6 % 10.1021/acs.jnatprod.8b00500
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 CL 260.0 mL.min-1.g-1 10.1021/acs.jmedchem.7b00067
Homo sapiens Liver Stability 0.0 % 10.1021/acs.jmedchem.7b00067
Homo sapiens Liver T1/2 0.08833 hr 10.1021/acs.jmedchem.7b00067
Homo sapiens Liver microsomes CL 4.0 mL.min-1.kg-1 10.1021/jm300286a
Homo sapiens Liver microsomes CL 4.4 mL.min-1.kg-1 10.1021/jm2005546
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 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 Melanocortin receptor 3 AC50 30000.0 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 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 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None 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 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 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 8100.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 3016.0 nM None
Homo sapiens Norepinephrine transporter Ki 2991.0 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 651.3 nM None
Homo sapiens Nuclear receptor subfamily 2 group E member 1 EC50 47000.0 nM 10.1021/acs.jmedchem.1c00733
Homo sapiens Nuclear receptor subfamily 2 group E member 1 EC50 nan None 10.1021/acs.jmedchem.1c00733
Homo sapiens Nuclear receptor subfamily 2 group E member 1 FC 0.2 None 10.1021/acs.jmedchem.1c00733
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens P-glycoprotein 1 Activity 31.0 % 10.1016/j.bmc.2009.02.002
Homo sapiens P-glycoprotein 1 Activity 40.0 % 10.1016/j.bmc.2009.02.002
Homo sapiens P-glycoprotein 1 EC50 320.0 nM 10.1021/jm980121y
Homo sapiens P-glycoprotein 1 EC50 329.0 nM 10.1021/jm060604z
Homo sapiens P-glycoprotein 1 EC50 331.13 nM 10.6019/CHEMBL2449286
Homo sapiens P-glycoprotein 1 IC50 331.13 nM 10.1021/jm201705f
Homo sapiens P-glycoprotein 1 Ki 4200.0 nM 10.1021/jm020941h
Homo sapiens Phosphodiesterase 3A AC50 30000.0 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 Potassium channel subfamily K member 2 IC50 7600.0 nM 10.1021/acs.jmedchem.5b00671
Homo sapiens Potassium channel subfamily K member 3 IC50 5100.0 nM 10.1021/acs.jmedchem.5b00671
Homo sapiens Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 Inhibition 47.8 % 10.1021/jm2005546
Homo sapiens Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 Inhibition 54.6 % 10.1021/jm2005546
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 17782.8 nM None
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 150.0 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 1062.1 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 16481.6 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 26121.6 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 654.0 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 187.0 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 9600.0 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 92.0 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 58.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 4100.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 384.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 201.0 nM 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 1863.0 nM None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 865.0 nM None
Homo sapiens Serotonin transporter AC50 15000.0 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 SH-SY5Y Potency 35481.3 nM None
Homo sapiens Sigma opioid receptor IC50 2610.0 nM None
Homo sapiens Sigma opioid receptor Ki 1097.0 nM None
Homo sapiens Sodium channel protein type V alpha subunit AC50 3140.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Sodium channel protein type V alpha subunit IC50 1190.0 nM 10.1093/cvr/cvr044
Homo sapiens Sodium channel protein type V alpha subunit IC50 3300.0 nM 10.1021/jm2005546
Homo sapiens Sodium channel protein type V alpha subunit IC50 5000.0 nM 10.1021/jm2005546
Homo sapiens Sodium channel protein type V alpha subunit Inhibition 93.4 % 10.1021/jm2005546
Homo sapiens Sodium channel protein type V alpha subunit Inhibition 97.1 % 10.1021/jm2005546
Homo sapiens Solute carrier family 22 member 1 IC50 11100.0 nM 10.1021/jm8003152
Homo sapiens Solute carrier family 22 member 1 IC50 15540.0 nM 10.1021/acs.jmedchem.6b01317
Homo sapiens Solute carrier family 22 member 1 Inhibition 83.8 % 10.1021/jm8003152
Homo sapiens Solute carrier family 22 member 1 Ratio 1.26 None 10.1021/acs.jmedchem.6b01317
Homo sapiens Sulfonylurea receptor 2, Kir6.2 IC50 2200.0 nM 10.1021/jm2005546
Homo sapiens Sulfonylurea receptor 2, Kir6.2 Inhibition 89.6 % 10.1021/jm2005546
Homo sapiens Survival motor neuron protein Potency 2238.7 nM None
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 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 4598.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 9174.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 11885.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 14963.1 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 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 30000.0 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit AC50 12600.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit Inhibition 72.5 % 10.1021/jm2005546
Homo sapiens Voltage-gated potassium channel subunit Kv1.5 Inhibition 65.4 % 10.1021/jm2005546
Homo sapiens Voltage-gated potassium channel subunit Kv4.3 Inhibition 44.1 % 10.1021/jm2005546
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit Inhibition 60.2 % 10.1021/jm2005546
Homo sapiens Whole blood Retention_time 5.88 min 10.1007/s00044-012-9977-1
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 6.97 % 10.6019/CHEMBL4513141
Mus musculus L5178Y EC50 nan nM 10.1021/jm980121y
Mus musculus Liver CL 45.9 mL.min-1.kg-1 10.1021/jm2005546
Mus musculus Liver CL 46.0 mL.min-1.kg-1 10.1021/jm300286a
Mus musculus Mus musculus ED50 24.3 mg.kg-1 10.1021/jm00152a013
Mus musculus Mus musculus LD50 605.0 mg.kg-1 10.1021/jm300286a
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
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
Oryctolagus cuniculus Cholesteryl ester transfer protein Inhibition 0.0 % 10.1016/j.ejmech.2009.12.070
Plasmodium falciparum Plasmodium falciparum EC50 116.5 nM 10.1073/pnas.0802982105
Plasmodium falciparum Plasmodium falciparum EC50 200.0 nM 10.1021/jm2005546
Plasmodium falciparum Plasmodium falciparum EC50 252.1 nM 10.1073/pnas.0802982105
Plasmodium falciparum Plasmodium falciparum EC50 920.0 nM 10.1021/jm2005546
Plasmodium falciparum Plasmodium falciparum EC50 1000.0 nM 10.1021/jm2005546
Plasmodium falciparum Plasmodium falciparum EC50 2690.0 nM 10.1021/jm2005546
Plasmodium falciparum Plasmodium falciparum Potency 674.6 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 13.87 % 10.6019/CHEMBL4513141
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 6147.0 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Ki 2488.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 2558.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 1416.0 nM None
Rattus norvegicus Androgen Receptor AC50 30000.0 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 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 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 Liver microsome CL 444.0 mL.min-1.g-1 10.1016/j.bmc.2014.12.007
Rattus norvegicus Liver microsome T1/2 0.05167 hr 10.1016/j.bmc.2014.12.007
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 9992.4 nM None
Rattus norvegicus Peripheral myelin protein 22 Potency 25574.8 nM None
Rattus norvegicus Plasma logFu 0.05 None 10.1016/j.ejmech.2009.06.004
Rattus norvegicus Rattus norvegicus Change -11.7 % 10.1021/jm00152a013
Rattus norvegicus Rattus norvegicus ED50 0.7 mg.kg-1 10.1021/jm00152a013
Rattus norvegicus Rattus norvegicus Heart rate 391.0 beats min-1 10.1021/jm00152a013
Rattus norvegicus Rattus norvegicus Heart rate 443.0 beats min-1 10.1021/jm00152a013
Rattus norvegicus Rattus norvegicus Heart rate 445.0 beats min-1 10.1021/jm00152a013
Rattus norvegicus Rattus norvegicus Increase 13.8 % 10.1021/jm00152a013
Rattus norvegicus Rattus norvegicus VF 25.0 % 10.1021/jm00152a013
Rattus norvegicus Rattus norvegicus VF 50.0 % 10.1021/jm00152a013
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 1637.0 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 935.0 nM 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 Thioredoxin reductase 1, cytoplasmic Potency 562.3 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 794.3 nM None
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2048 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Staphylococcus aureus Staphylococcus aureus Inhibition 9.33 % 10.6019/CHEMBL4513141
None ADMET CL 0.0956 mL.min-1.kg-1 10.1021/acs.jmedchem.8b01065
None ADMET CL 0.19 mL.min-1.kg-1 10.1039/C8MD00556G
None ADMET CL 0.2323 mL.min-1.kg-1 10.1021/acs.jmedchem.1c01970
None ADMET CL 1.184 mL.min-1.kg-1 10.1039/C8MD00556G
None ADMET CL 4.62 mL.min-1.g-1 10.1016/j.ejmech.2022.114573
None ADMET CL 5.92 mL.min-1.g-1 10.1016/j.ejmech.2022.114573
None ADMET CL 8.8 mL.min-1.kg-1 10.1124/dmd.105.006619
None ADMET CL 16.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 30.8 mL.min-1.kg-1 10.1124/dmd.105.006619
None ADMET CL 38.02 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 44.1 mL.min-1.kg-1 10.1124/dmd.105.006619
None ADMET CL 62.0 mL.min-1.kg-1 10.1124/dmd.105.006619
None ADMET CL 106.3 mL.min-1.g-1 10.1021/acs.jmedchem.8b01065
None ADMET CL 144.4 mL.min-1.kg-1 10.1021/acs.jmedchem.1c01366
None ADMET CL 160.4 mL.min-1.g-1 10.1021/acs.jmedchem.1c01366
None ADMET CL 162.8 mL.min-1.kg-1 10.1039/C8MD00197A
None ADMET CL 166.1 mL.min-1.kg-1 10.1021/acs.jmedchem.9b00010
None ADMET CL 170.2 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01023
None ADMET CL 173.8 mL.min-1.kg-1 10.1016/j.bmcl.2019.03.005
None ADMET CL 180.9 mL.min-1.g-1 10.1039/C8MD00197A
None ADMET CL 184.5 mL.min-1.kg-1 10.1021/acs.jmedchem.9b00010
None ADMET CL 189.1 mL.min-1.g-1 10.1021/acs.jmedchem.0c01023
None ADMET CL 193.2 mL.min-1.g-1 10.1016/j.bmcl.2019.03.005
None ADMET CL 194.3 mL.min-1.kg-1 10.1021/acs.jmedchem.8b00929
None ADMET CL 203.8 mL.min-1.kg-1 10.1021/acs.jmedchem.8b01300
None ADMET CL 204.2 mL.min-1.kg-1 10.1016/j.bmcl.2018.09.014
None ADMET CL 209.1 mL.min-1.kg-1 10.1021/acs.jmedchem.1c01970
None ADMET CL 219.6 mL.min-1.g-1 10.1021/acs.jmedchem.9b01269
None ADMET CL 226.4 mL.min-1.g-1 10.1021/acs.jmedchem.8b01300
None ADMET CL 226.9 mL.min-1.g-1 10.1016/j.bmcl.2018.09.014
None ADMET CL 231.9 mL.min-1.kg-1 10.1016/j.ejmech.2020.112085
None ADMET CL 235.3 mL.min-1.kg-1 10.1021/acs.jmedchem.1c00987
None ADMET CL 239.3 mL.min-1.kg-1 10.1021/acs.jmedchem.9b01769
None ADMET CL 251.5 mL.min-1.kg-1 10.1016/j.ejmech.2021.113848
None ADMET CL 257.7 mL.min-1.g-1 10.1016/j.ejmech.2020.112085
None ADMET CL 265.9 mL.min-1.g-1 10.1021/acs.jmedchem.9b01769
None ADMET CL 279.5 mL.min-1.g-1 10.1016/j.ejmech.2021.113848
None ADMET CL 279.5 mL.min-1.g-1 10.1016/j.ejmech.2021.113903
None ADMET CL 328.0 mL.min-1.kg-1 10.1124/dmd.111.042309
None ADMET CL 488.5 mL.min-1.g-1 10.1016/j.ejmech.2021.114045
None ADMET CL 495.4 mL.min-1.g-1 10.1016/j.ejmech.2021.114045
None ADMET CL 668.1 mL.min-1.g-1 10.1021/acs.jmedchem.0c01647
None ADMET CL 1047.3 mL.min-1.g-1 10.1016/j.ejmech.2020.113028
None ADMET CL 1145.8 mL.min-1.g-1 10.1021/acs.jmedchem.9b01269
None ADMET CL 1885.1 mL.min-1.g-1 10.1016/j.ejmech.2020.113028
None ADMET CL 2433.0 mL.min-1.kg-1 10.1016/j.bmcl.2021.128420
None ADMET CL 2433.0 mL.min-1.kg-1 10.1016/j.ejmech.2021.113337
None ADMET CL 2645.6 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01647
None ADMET CL 251500.0 mL.min-1.g-1 10.1016/j.ejmech.2021.113903
None ADMET CLH 211.1 uL/min 10.1039/C8MD00556G
None ADMET CLH 215.9 uL/min 10.1021/acs.jmedchem.8b00929
None ADMET CLH 657.9 uL/min 10.1039/C8MD00556G
None ADMET delta logD -0.89 None 10.1021/jm0000564
None ADMET EFTPC 133.5 nM 10.1093/cvr/cvr044
None ADMET eLog D 1.49 None 10.1021/jm0200409
None ADMET F 49.0 % 10.1021/jm0000564
None ADMET Fraction ionised 0.987 None 10.1021/jm0200409
None ADMET Fu 0.005 None 10.1021/jm0200409
None ADMET Fu 0.05 None 10.1021/jm0200409
None ADMET Fu 0.05 None 10.1021/jm030408h
None ADMET Fu 0.059 None 10.1124/dmd.111.042309
None ADMET MRT 2.2 hr 10.1124/dmd.108.020479
None ADMET permeability 1500.0 ucm/s 10.1021/jm300286a
None ADMET PPB 92.95 % 10.6019/CHEMBL3301361
None ADMET PPB 95.91 % 10.6019/CHEMBL3301361
None ADMET Ratio IC50/EC50 3.0 None 10.1021/jm2005546
None ADMET Stability 0.0 % 10.1016/j.ejmech.2019.111841
None ADMET Stability 0.0 % 10.1016/j.ejmech.2021.113848
None ADMET Stability 0.0 % 10.1016/j.ejmech.2021.113903
None ADMET Stability 0.0 % 10.1021/acs.jmedchem.0c01647
None ADMET Stability 0.1 % 10.1016/j.bmcl.2018.09.014
None ADMET Stability 0.1 % 10.1016/j.ejmech.2020.112085
None ADMET Stability 0.1 % 10.1016/j.ejmech.2020.112423
None ADMET Stability 0.1 % 10.1021/acs.jmedchem.1c01970
None ADMET Stability 0.1 % 10.1021/acs.jmedchem.8b01300
None ADMET Stability 0.1 % 10.1021/acs.jmedchem.9b01269
None ADMET Stability 0.1 % 10.1021/acs.jmedchem.9b01769
None ADMET Stability 0.2 % 10.1021/acs.jmedchem.8b00929
None ADMET Stability 0.2 % 10.1021/acs.jmedchem.9b01269
None ADMET Stability 0.2 % 10.1039/C8MD00556G
None ADMET Stability 0.3 % 10.1016/j.bmcl.2019.03.005
None ADMET Stability 0.3 % 10.1016/j.ejmech.2019.111841
None ADMET Stability 0.3 % 10.1016/j.ejmech.2020.112423
None ADMET Stability 0.3 % 10.1039/C8MD00556G
None ADMET Stability 0.4 % 10.1016/j.ejmech.2020.113028
None ADMET Stability 0.4 % 10.1021/acs.jmedchem.0c01023
None ADMET Stability 0.4 % 10.1021/acs.jmedchem.9b00010
None ADMET Stability 0.5 % 10.1039/C8MD00197A
None ADMET Stability 0.6 % 10.1021/acs.jmedchem.1c01366
None ADMET Stability 0.9 % 10.1016/j.ejmech.2020.112423
None ADMET Stability 4.3 % 10.1021/acs.jmedchem.8b01065
None ADMET Stability 38.7 % 10.1016/j.bmcl.2018.09.014
None ADMET Stability 39.9 % 10.1016/j.bmcl.2018.09.014
None ADMET Stability 63.4 % 10.1016/j.bmcl.2018.09.014
None ADMET Stability 70.7 % 10.1016/j.bmcl.2018.09.014
None ADMET Stability 81.3 % 10.1021/acs.jmedchem.1c01366
None ADMET Stability 90.1 % 10.1021/acs.jmedchem.8b00929
None ADMET Stability 93.6 % 10.1016/j.ejmech.2021.113848
None ADMET Stability 93.6 % 10.1016/j.ejmech.2021.113903
None ADMET Stability 95.6 % 10.1021/acs.jmedchem.8b01300
None ADMET Stability 97.9 % 10.1016/j.ejmech.2020.112085
None ADMET Stability 98.0 % 10.1016/j.ejmech.2020.113028
None ADMET Stability 104.2 % 10.1016/j.bmcl.2018.09.014
None ADMET Stability 104.5 % 10.1021/acs.jmedchem.8b01065
None ADMET Stability 105.5 % 10.1021/acs.jmedchem.0c01647
None ADMET T1/2 0.02 hr 10.1016/j.ejmech.2020.112423
None ADMET T1/2 0.02 hr 10.1016/j.ejmech.2021.113567
None ADMET T1/2 0.02 hr 10.1021/acs.jmedchem.9b01269
None ADMET T1/2 0.02167 hr 10.1016/j.ejmech.2020.113028
None ADMET T1/2 0.02333 hr 10.1016/j.ejmech.2020.112423
None ADMET T1/2 0.02333 hr 10.1016/j.ejmech.2021.113567
None ADMET T1/2 0.035 hr 10.1021/acs.jmedchem.0c01647
None ADMET T1/2 0.035 hr 10.1039/C8MD00556G
None ADMET T1/2 0.03833 hr 10.1016/j.bmcl.2021.128420
None ADMET T1/2 0.03833 hr 10.1016/j.ejmech.2021.113337
None ADMET T1/2 0.04667 hr 10.1016/j.ejmech.2019.111841
None ADMET T1/2 0.04667 hr 10.1016/j.ejmech.2021.114045
None ADMET T1/2 0.08333 hr 10.1016/j.ejmech.2021.113848
None ADMET T1/2 0.08333 hr 10.1016/j.ejmech.2021.113903
None ADMET T1/2 0.08667 hr 10.1021/acs.jmedchem.9b01769
None ADMET T1/2 0.09 hr 10.1016/j.ejmech.2020.112085
None ADMET T1/2 0.09833 hr 10.1021/acs.jmedchem.1c00987
None ADMET T1/2 0.1 hr 10.1021/acs.jmedchem.1c01970
None ADMET T1/2 0.1017 hr 10.1016/j.bmcl.2018.09.014
None ADMET T1/2 0.1017 hr 10.1016/j.ejmech.2019.111841
None ADMET T1/2 0.1017 hr 10.1021/acs.jmedchem.8b01300
None ADMET T1/2 0.105 hr 10.1021/acs.jmedchem.9b01269
None ADMET T1/2 0.1067 hr 10.1021/acs.jmedchem.8b00929
None ADMET T1/2 0.11 hr 10.1039/C8MD00556G
None ADMET T1/2 0.12 hr 10.1016/j.bmcl.2019.03.005
None ADMET T1/2 0.1217 hr 10.1021/acs.jmedchem.0c01023
None ADMET T1/2 0.125 hr 10.1021/acs.jmedchem.9b00010
None ADMET T1/2 0.1283 hr 10.1039/C8MD00197A
None ADMET T1/2 0.1433 hr 10.1016/j.ejmech.2020.112423
None ADMET T1/2 0.1433 hr 10.1016/j.ejmech.2021.113567
None ADMET T1/2 0.2183 hr 10.1021/acs.jmedchem.8b01065
None ADMET T1/2 1.95 hr 10.1016/j.ejmech.2022.114573
None ADMET T1/2 2.1 hr 10.1124/dmd.108.020479
None ADMET T1/2 2.5 hr 10.1016/j.ejmech.2022.114573
None ADMET T1/2 8.6 hr 10.1021/acs.jmedchem.1c01366
None ADMET Vdss 2.2 L.kg-1 10.1124/dmd.108.020479
None ADMET Vdss 2.29 L.kg-1 10.1124/dmd.105.006619
None ADMET Vdss 3.0 L.kg-1 10.1124/dmd.105.006619
None ADMET Vdss 3.6 L.kg-1 10.1021/jm0200409
None ADMET Vdss 3.6 L.kg-1 10.1021/jm030408h
None ADMET Vdss 5.2 mL/min/kg 10.1124/dmd.105.006619
None ADMET Vdss 8.2 L.kg-1 10.1124/dmd.105.006619
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 7.6 None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 3.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Marginal 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Index Value 2.9 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
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 4.0 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 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 1.0 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 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LDH Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Index Value 1.9 None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Index Value 5.7 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Index Value 4.7 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None NON-PROTEIN TARGET Fu 0.038 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.783 None 10.1124/dmd.111.042309
None NON-PROTEIN TARGET Hepatotoxicity (acute) 7.7 % 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) 7.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 10.6 % 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 No relevant target CLogP 3.36 None 10.1021/jm030876r
None No relevant target CLogP 3.39 None 10.1021/jm030876r
None No relevant target LogD 0.15 None 10.1021/jm0000564
None No relevant target LogD 1.6 None 10.1021/jm8005228
None No relevant target LogD 1.77 None 10.1021/jm8005228
None No relevant target LogD 1.81 None 10.1021/jm0100990
None No relevant target LogD7.4 1.72 None 10.6019/CHEMBL3301361
None No relevant target Log Kmemb 0.7 None 10.1021/jm0309001
None No relevant target LogP 3.36 None 10.1021/jm960384x
None No relevant target LogP 4.615 None 10.1124/dmd.111.042309
None No relevant target pKa 8.8 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.0 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.2 None 10.1021/jm0000564
None No relevant target pKa 9.27 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.27 None 10.1016/j.ejmech.2009.06.004
None No relevant target pKa 9.27 None 10.1021/jm0200409
None No relevant target pKa 9.27 None 10.1021/jm030408h
None No relevant target pKa 9.3 None 10.1124/dmd.111.042309
None No relevant target pKa 9.31 None 10.1021/jm020941h
None No relevant target pKa 9.48 None 10.1124/dmd.112.050278
None No relevant target Solubility 69800.0 nM 10.1021/jm2005546
None No relevant target Solubility 70000.0 nM 10.1021/jm300286a
None Unchecked Ac50 0.04324 uM None
None Unchecked Ac50 0.1367 uM None
None Unchecked Ac50 0.1534 uM None
None Unchecked Ac50 1.931 uM None
None Unchecked Ac50 2.239 uM None
None Unchecked Ac50 7.689 uM None
None Unchecked Ac50 8.627 uM None
None Unchecked Ac50 8.913 uM None
None Unchecked Ac50 9.68 uM None
None Unchecked Ac50 10.86 uM None
None Unchecked Ac50 11.22 uM None
None Unchecked AC50 2238.7 nM None
None Unchecked AC50 7943.3 nM None
None Unchecked AC50 8627.5 nM None
None Unchecked AC50 8912.5 nM None
None Unchecked AC50 8920.0 nM None
None Unchecked AC50 9680.2 nM None
None Unchecked AC50 11220.2 nM None
None Unchecked AC50 12186.6 nM None
None Unchecked AC50 14125.4 nM None
None Unchecked Hepatotoxicity (acute) 9.0 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) 6.0 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) 1.0 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 775.0 nM None
None Unchecked IC50 1299.0 nM None
None Unchecked IC50 1744.0 nM None
None Unchecked IC50 4918.82 nM None
None Unchecked IC50 5346.02 nM None
None Unchecked IC50 10000.0 nM None
None Unchecked IC50 33330.0 nM None
None Unchecked IC50 nan None None
None Unchecked IFI 0.5495 % 10.1073/pnas.0802982105
None Unchecked Inhibition 33.0 % 10.1021/jm2005546
None Unchecked Ki 689.0 nM None
None Unchecked Ki 1185.0 nM None
None Unchecked Ki 1695.0 nM None
None Unchecked Ki nan None None
None Unchecked Potency 1778.3 nM None
None Unchecked Potency 3162.3 nM None
None Unchecked Potency 8196.1 nM None
None Unchecked Potency 8912.5 nM None
None Unchecked Potency 9200.0 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 28183.8 nM None
None Unchecked Potency 28695.4 nM None

Metabolism Information