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1-methyl-4-{tricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine

AlkaPlorer ID: AK043747

Synonym: None

IUPAC Name: 1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

Structure

SMILES: CN1CCC(=C2C3=CC=CC=C3C=CC3=CC=CC=C23)CC1

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InChI: InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3

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InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N

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Reference

PubChem CID: 2913

CAS: 129-03-3

NPASS: NPC478529

COCONUT: CNP0243153

Properties Information

Molecule Weight: 287.4060000000001

TPSA？: 3.24

MolLogP？: 4.697900000000004

Number of H-Donors: 0

Number of H-Acceptors: 1

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 3981.1 nM None
Bacillus anthracis Anthrax lethal factor Potency 7943.3 nM None
Bacillus anthracis Anthrax lethal factor Potency 12589.3 nM None
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 44668.4 nM None
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 83481.4 nM None
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Caenorhabditis elegans Caenorhabditis elegans Activity -4.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 4.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 6.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 7.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 9.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 16.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 17.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 19.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 33.0 % 10.1038/nature05991
Caenorhabditis elegans Caenorhabditis elegans Activity 54.0 % 10.1038/nature05991
Canis lupus familiaris Canis familiaris Dose 0.69 uM kg-1 10.1021/jm00185a024
Canis lupus familiaris Canis familiaris Dose 1.04 uM kg-1 10.1021/jm00185a024
Cavia porcellus Cavia porcellus ED50 0.077 mg.kg-1 10.1021/jm00222a031
Cavia porcellus Cavia porcellus ED50 0.08 mg.kg-1 10.1021/jm00150a029
Cavia porcellus Cavia porcellus ED50 0.88 mg.kg-1 10.1021/jm00150a029
Cavia porcellus Cavia porcellus ED50 2.5 mg.kg-1 10.1021/jm00150a029
Cavia porcellus Cysteinyl leukotriene receptor 1 IC50 100000.0 nM 10.1021/jm058225d
Cavia porcellus Histamine H1 receptor Kd 1.0 nM 10.1021/jm00017a019
Cavia porcellus Histamine H1 receptor Ki 0.537 nM 10.1021/jm00017a019
Cavia porcellus Ileum EC50 0.04 ug.mL-1 10.1021/jm00203a016
Cavia porcellus Ileum EC50 2.0 ug.mL-1 10.1021/jm00203a016
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 7750.0 nM None
Cavia porcellus Voltage-dependent L-type calcium channel subunit alpha-1C IC50 42220.0 nM None
Felis catus Felis catus Activity 196.0 g 10.1021/jm00222a031
Felis catus Felis catus Activity 220.0 g 10.1021/jm00222a031
Felis catus Felis catus Average consumed 56.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 75.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 80.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 108.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 109.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 129.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 134.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 135.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 157.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 179.0 g 10.1021/jm00345a008
Felis catus Felis catus Average consumed 194.0 g 10.1021/jm00345a008
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 Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
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 Aldehyde dehydrogenase 1A1 Potency 37650.5 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 925.6 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 107.0 nM None
Homo sapiens Alpha-1d adrenergic receptor Ki 53.0 nM None
Homo sapiens Alpha-2a adrenergic receptor AC50 497.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 283.0 nM None
Homo sapiens Alpha-2a adrenergic receptor Ki 106.0 nM None
Homo sapiens Alpha-2b adrenergic receptor IC50 38.0 nM None
Homo sapiens Alpha-2b adrenergic receptor Ki 17.0 nM None
Homo sapiens Alpha-2c adrenergic receptor IC50 1275.0 nM None
Homo sapiens Alpha-2c adrenergic receptor Ki 185.0 nM None
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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, type II Potency 10000.0 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 12589.3 nM None
Homo sapiens Ataxin-2 Potency 19952.6 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 23099.9 nM None
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 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 salt export pump AC50 100000.0 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 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 Cellular tumor antigen p53 Potency 12589.3 nM None
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 44668.4 nM None
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 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 AC50 19952.62 nM None
Homo sapiens Cytochrome P450 1A2 AC50 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 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 2C19 AC50 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 2C19 Potency 12589.3 nM None
Homo sapiens Cytochrome P450 2C9 AC50 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 AC50 2511.89 nM None
Homo sapiens Cytochrome P450 2D6 AC50 3981.07 nM None
Homo sapiens Cytochrome P450 2D6 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2D6 Potency 2511.9 nM None
Homo sapiens Cytochrome P450 2D6 Potency 3981.1 nM None
Homo sapiens Cytochrome P450 2D6 Potency 12589.3 nM None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens Dopamine D1 receptor AC50 32.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 158.0 nM None
Homo sapiens Dopamine D1 receptor Ki 79.0 nM None
Homo sapiens Dopamine D1 receptor Potency 410.9 nM None
Homo sapiens Dopamine D1 receptor Potency 1995.3 nM None
Homo sapiens Dopamine D2 receptor IC50 164.0 nM None
Homo sapiens Dopamine D2 receptor Ki 55.0 nM None
Homo sapiens Dopamine D2 receptor Ki 112.0 nM 10.1016/j.bmcl.2004.02.014
Homo sapiens Dopamine D3 receptor AC50 35.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 48.0 nM None
Homo sapiens Dopamine D3 receptor Ki 16.0 nM None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 13652.7 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 19952.6 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 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 Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HEK293 Potency 8196.1 nM None
Homo sapiens HERG AC50 9310.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 17049.1 nM None
Homo sapiens HERG Ki 13967.9 nM None
Homo sapiens Histamine H1 receptor IC50 3.7 nM None
Homo sapiens Histamine H1 receptor Kd 5400.0 nM 10.1021/jm058225d
Homo sapiens Histamine H1 receptor Ki 0.43 nM None
Homo sapiens Histamine H2 receptor IC50 198.0 nM None
Homo sapiens Histamine H2 receptor Ki 195.0 nM None
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone acetyltransferase GCN5 Potency 39810.7 nM None
Homo sapiens Histone deacetylase 6 Inhibition -3.5 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 9.88 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-79 specific Inhibition nan % 10.1021/acs.jmedchem.5b01732
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Inhibition nan % 10.1021/acs.jmedchem.5b01732
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 37685.8 nM None
Homo sapiens Histone-lysine N-methyltransferase SETD7 IC50 1000.0 nM 10.1021/acs.jmedchem.5b01732
Homo sapiens Histone-lysine N-methyltransferase SETD7 IC50 3400.0 nM 10.1016/j.bmc.2016.07.024
Homo sapiens Histone-lysine N-methyltransferase SETD7 IC50 20000.0 nM 10.1021/acs.jmedchem.5b01154
Homo sapiens Histone-lysine N-methyltransferase SETD7 Inhibition nan % 10.1021/acs.jmedchem.5b01732
Homo sapiens Histone-lysine N-methyltransferase SETD7 Ki 15000.0 nM 10.1021/acs.jmedchem.5b01732
Homo sapiens Histone-lysine N-methyltransferase SETD7 T1/2 10.3 hr 10.1021/acs.jmedchem.5b01732
Homo sapiens Histone-lysine N-methyltransferase SUV39H1 Inhibition nan % 10.1021/acs.jmedchem.5b01732
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 7.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Huntingtin Potency 35481.3 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 Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None 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 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 MCF7 Activity nan None 10.1021/acs.jmedchem.5b01732
Homo sapiens MCF7 TGI nan None 10.1021/acs.jmedchem.5b01732
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 Mu opioid receptor AC50 19414.7 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 17.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 16.0 nM None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 3.943 nM None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 5.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 35.0 nM None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki 12.0 nM None
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 46.0 nM None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki 9.655 nM None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 16.0 nM None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki 2.186 nM None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 3.835 nM None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki 2.755 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 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 N-lysine methyltransferase SETD8 Inhibition nan % 10.1021/acs.jmedchem.5b01732
Homo sapiens Norepinephrine transporter AC50 2280.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 564.0 nM None
Homo sapiens Norepinephrine transporter Ki 290.0 nM 10.1016/j.bmcl.2004.02.014
Homo sapiens Norepinephrine transporter Ki 559.0 nM None
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A 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 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 2665.4 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 4744.4 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 45.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 0.973 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 0.278 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 0.46 nM 10.1021/jm300338m
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 1.6 nM 10.1016/s0960-894x(01)00023-3
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 3.0 nM 10.1016/j.bmcl.2004.02.014
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 9.441 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 6.008 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 2.44 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1.278 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 11.0 nM 10.1016/j.bmcl.2004.02.014
Homo sapiens Serotonin (5-HT) receptor ED50 0.027 mg.kg-1 10.1021/jm00355a010
Homo sapiens Serotonin (5-HT) receptor ED50 0.09 mg.kg-1 10.1021/jm00355a010
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 281.0 nM None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 130.0 nM None
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 50.12 nM 10.1021/jm030841r
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 125.89 nM 10.1016/j.ejmech.2019.111705
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 4100.0 nM 10.1016/j.bmcl.2004.02.014
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) IC50 1000.0 nM 10.1021/jm00381a019
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) Inhibition 83.0 % 10.1021/jm00381a019
Homo sapiens Sphingomyelin phosphodiesterase Activity 22.2 % 10.1021/jm070524a
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 24483.3 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 stimulating hormone receptor Potency 1000.0 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 10000.0 nM None
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 26608.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 29855.4 nM None
Homo sapiens UDP-glucuronosyltransferase 1-1 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1-3 Activity 87.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1-3 Km 240000.0 nM 10.1016/j.pharmthera.2004.10.013
Homo sapiens UDP-glucuronosyltransferase 1-3 Vmax 134.0 pmol/min/mg protein 10.1016/j.pharmthera.2004.10.013
Homo sapiens UDP-glucuronosyltransferase 1-6 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1-9 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1A4 Activity 55.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1A4 Km 62000.0 nM 10.1016/j.pharmthera.2004.10.013
Homo sapiens UDP-glucuronosyltransferase 1A4 Km 150000.0 nM 10.1021/jm020397c
Homo sapiens UDP-glucuronosyltransferase 1A4 Vmax 49.0 pmol/min/mg protein 10.1016/j.pharmthera.2004.10.013
Homo sapiens UDP-glucuronosyltransferase 2B15 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
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 IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Methanococcus maripaludis (strain S2 / LL) Chaperonin GroEL (Thermosome, HSP60 family) Potency 100000.0 nM None
Mus musculus Dopamine D2 receptor Ki 112.0 nM 10.1016/s0960-894x(01)00023-3
Mus musculus Mus musculus Activity 0.0 % 10.1021/jm00218a005
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.5b01732
Mus musculus Mus musculus Activity nan None 10.1039/C9MD00276F
Mus musculus Mus musculus ED 6.0 mg kg-1 10.1021/jm00218a005
Mus musculus Mus musculus ED 6.0 mg kg-1 10.1021/jm00222a031
Mus musculus Mus musculus ED50 0.015 mg.kg-1 10.1021/jm00355a010
Mus musculus Mus musculus ID50 0.4 mg.kg-1 10.1016/S0960-894X(97)00291-6
Mus musculus Mus musculus Inhibition 63.0 % 10.1021/np020599b
Mus musculus Mus musculus Inhibition 66.0 % 10.1021/np020599b
Mus musculus Mus musculus Inhibition 82.0 % 10.1021/np0205912
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Norepinephrine transporter Ki 290.0 nM 10.1016/s0960-894x(01)00023-3
Mus musculus Serotonin 2c (5-HT2c) receptor Ki 11.0 nM 10.1016/s0960-894x(01)00023-3
Mus musculus Serotonin transporter Ki 4100.0 nM 10.1016/s0960-894x(01)00023-3
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
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 241.0 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Ki 98.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 80.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 44.0 nM None
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Dopamine D2 receptor IC50 140.0 nM 10.1021/jm00033a013
Rattus norvegicus Dopamine receptor Ki 63.0 nM 10.1021/jm00361a008
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 Ki 4.0 nM 10.1021/jm00361a008
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 22.4 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 31.6 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 12817.8 nM None
Rattus norvegicus Rattus norvegicus Activity 7.1 % 10.1016/S0960-894X(97)00291-6
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm00203a016
Rattus norvegicus Rattus norvegicus ALB 34000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 35500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 36000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 36700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 296.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 311.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 342.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 368.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 369.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 503.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 32.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 33.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 35.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 38.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 38.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 39.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 50.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 52.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 58.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 62.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 63.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 66.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 133.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 136.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 140.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 150.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 155.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 156.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 102.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 104.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 104.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 104.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 105.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 506.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 626.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 755.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 756.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 765.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 124.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 128.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 134.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 139.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 142.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 166.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 4.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 5.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 5.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 5.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 6.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ED50 0.24 mg.kg-1 10.1021/jm00222a031
Rattus norvegicus Rattus norvegicus ED50 0.89 mg.kg-1 10.1021/jm00150a029
Rattus norvegicus Rattus norvegicus ED50 1.13 mg.kg-1 10.1021/jm00150a029
Rattus norvegicus Rattus norvegicus ED50 2.35 mg.kg-1 10.1021/jm00150a029
Rattus norvegicus Rattus norvegicus ED50 9.36 mg.kg-1 10.1021/jm00150a029
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1590.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1596.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1651.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1673.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1731.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1893.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 37.4 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 37.87 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 38.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 38.8 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 39.23 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 40.23 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 133700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 138000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 142600.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 143700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 144800.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 151300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Inhibition 30.0 % 10.1021/jm00203a016
Rattus norvegicus Rattus norvegicus Inhibition 51.0 % 10.1021/jm00203a016
Rattus norvegicus Rattus norvegicus Inhibition 69.0 % 10.1021/jm300035p
Rattus norvegicus Rattus norvegicus LYMLE 83.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 84.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 86.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 87.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 89.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 22.67 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 22.7 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.23 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.64 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.65 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.8 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 351700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 366300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 367400.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 369300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 376300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 382500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.83 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.9 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.32 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.47 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.53 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 65.97 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 3.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 4.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 10.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 11.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 12.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 13.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus No. of animals nan None 10.1016/S0960-894X(97)00291-6
Rattus norvegicus Rattus norvegicus PHOS 108.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 112.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 116.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 123.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 125.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 129.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1182330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1191330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1233330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1248670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1264400.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1286670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.43 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.77 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.83 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.85 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.9 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 7.2 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 56300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 57000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 58000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 59300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5880000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5890000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5950000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6030000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6100000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6350000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Response 85.8 min-1 10.1016/S0960-894X(97)00291-6
Rattus norvegicus Rattus norvegicus SODIUM 147.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 148.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 149.5 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 150.17 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 150.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 151.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 9030.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 10640.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11030.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11570.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 12430.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 13200.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 122.0 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 70.0 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 2778.0 nM None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki 1263.0 nM None
Rattus norvegicus Serotonin 2 (5-HT2) receptor IC50 3.1 nM 10.1021/jm00033a013
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Ki 1.6 nM 10.1016/j.bmc.2016.07.024
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Ki 1.6 nM 10.1016/s0960-894x(01)00010-5
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Ki 5.0 nM 10.1016/S0960-894X(97)00291-6
Rattus norvegicus Serotonin (5-HT) receptor Kd 7.943 nM 10.1016/0960-894X(95)00116-B
Rattus norvegicus Serotonin 7 (5-HT7) receptor Ki 50.12 nM 10.1016/s0960-894x(00)00166-9
Rattus norvegicus Stomach EC50 25.0 ug.mL-1 10.1021/jm00203a016
Rattus norvegicus Stomach EC50 65.0 ug.mL-1 10.1021/jm00203a016
Rattus norvegicus Stomach Inhibition 33.0 % 10.1021/jm00203a016
Rattus norvegicus Stomach Inhibition 54.0 % 10.1021/jm00203a016
Rattus norvegicus Stomach Inhibition 74.0 % 10.1021/jm00203a016
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 14.5 % 10.6019/CHEMBL4495564
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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.03 % 10.6019/CHEMBL4495565
None ADMET Binding energy 12.8 kCal mol-1 10.1021/jm00378a021
None ADMET Log DSF 3.11 None 10.1021/jm00135a006
None ADMET Log k' 1.037 None 10.1021/jm00135a006
None ADMET Log k' 1.43 None 10.1021/jm00135a006
None ADMET Log k' 1.516 None 10.1021/jm00135a006
None ADMET Log k' 1.527 None 10.1021/jm00135a006
None ADMET Log k' 1.529 None 10.1021/jm00135a006
None ADMET Log k' 1.715 None 10.1021/jm00135a006
None ADMET Log k' 1.853 None 10.1021/jm00135a006
None ADMET Log k' 1.984 None 10.1021/jm00135a006
None ADMET Log k' 1.999 None 10.1021/jm00135a006
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 3.0 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 1.0 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 0.0 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 0.0 None 10.1371/journal.pcbi.1002310
None NON-PROTEIN TARGET EC50 1.0 ug.mL-1 10.1021/jm00203a016
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 Inhibition 56.0 % 10.1016/j.bmcl.2016.11.081
None NON-PROTEIN TARGET Inhibition 62.0 % 10.1021/jm00203a016
None NON-PROTEIN TARGET Potency 2983.0 nM None
None NON-PROTEIN TARGET Potency 8407.1 nM None
None No relevant target LogD 3.11 None 10.1021/jm00135a006
None No relevant target LogD 3.142 None 10.1021/jm00135a006
None No relevant target LogD7.4 3.06 None 10.6019/CHEMBL3301361
None No relevant target LogP 4.69 None 10.1021/jm070524a
None No relevant target pKa 8.87 None 10.1021/jm070524a
None Unchecked Ac50 8.913 uM None
None Unchecked Ac50 10.0 uM None
None Unchecked Ac50 11.22 uM None
None Unchecked Ac50 12.59 uM None
None Unchecked Ac50 14.13 uM None
None Unchecked Ac50 15.34 uM None
None Unchecked Ac50 17.21 uM None
None Unchecked Ac50 19.31 uM None
None Unchecked AC50 8912.5 nM None
None Unchecked AC50 10000.0 nM None
None Unchecked AC50 11220.2 nM None
None Unchecked AC50 12589.3 nM None
None Unchecked AC50 14130.0 nM None
None Unchecked Hepatotoxicity (acute) 5.0 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) 3.0 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) 3.0 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 438.0 nM None
None Unchecked IC50 1167.0 nM None
None Unchecked IC50 1307.0 nM None
None Unchecked IC50 1925.0 nM None
None Unchecked IC50 5916.7 nM None
None Unchecked IC50 10782.7 nM None
None Unchecked IC50 11285.3 nM None
None Unchecked IC50 20000.0 nM None
None Unchecked IC50 nan None None
None Unchecked Ki 426.0 nM None
None Unchecked Ki 871.0 nM None
None Unchecked Ki 1065.0 nM None
None Unchecked Ki 1711.0 nM None
None Unchecked Ki nan None None
None Unchecked Potency 794.3 nM None
None Unchecked Potency 3162.3 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 8087.5 nM None
None Unchecked Potency 8912.5 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 12990.0 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 18356.4 nM None
None Unchecked Potency 28183.8 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010539 CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>C[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 enzymemap_34770
AKRT014445 C[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCC(=C2c3ccccc3C=Cc3ccccc32)CC1>>CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 MNXR130576