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name Structure Reference Source Properties Activities Metabolism

clopidogrel

AlkaPlorer ID: AK038246

Synonym: None

IUPAC Name: methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

Structure

SMILES: COC(=O)[C@H](C1=CC=CC=C1Cl)N1CCC2=C(C=CS2)C1

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InChI: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

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InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N

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Reference

PubChem CID: 60606

CAS: 113665-84-2

SuperNatural Ⅲ: SN0108350-01

NPASS: NPC349899

Source

Species Genus Family Order Class Phylum Kingdom Domain
Morus australis Morus Moraceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 321.829

TPSA？: 29.54

MolLogP？: 3.6739000000000015

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 23.6 % 10.6019/CHEMBL4513141
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans Inhibition 2.18 % 10.6019/CHEMBL4513141
Canis lupus familiaris Canis familiaris ED50 15.0 mg.kg-1 10.1021/jm400820m
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
Cryptococcus neoformans Cryptococcus neoformans Inhibition -8.15 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition -0.51 % 10.6019/CHEMBL4513141
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Acyl coenzyme A:cholesterol acyltransferase Drug metabolism 85.0 % 10.1016/j.bmcl.2022.128969
Homo sapiens Acyl coenzyme A:cholesterol acyltransferase Drug metabolism 85.0 % 10.1016/j.ejmech.2017.02.011
Homo sapiens Acyl coenzyme A:cholesterol acyltransferase Km 55700.0 nM 10.1016/j.bmc.2009.10.052
Homo sapiens Acyl coenzyme A:cholesterol acyltransferase pKm 4.25 None 10.1016/j.bmc.2009.10.052
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 10000.0 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 10999.9 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 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 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 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 Beta-1 adrenergic receptor AC50 30000.0 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 30000.0 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 40000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Blood Drug metabolism 25.0 % 10.1021/acs.jmedchem.7b00510
Homo sapiens Bradykinin B1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 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 Chromobox protein homolog 1 Potency 89125.1 nM None
Homo sapiens Corticotropin releasing factor receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 2 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 Drug metabolism nan None 10.1021/ml3002067
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Inhibition 10.0 % 10.1124/dmd.111.039180
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 2B6 Activity nan None None
Homo sapiens Cytochrome P450 2B6 Drug metabolism nan None 10.1021/ml3002067
Homo sapiens Cytochrome P450 2B6 Inhibition 44.0 % 10.1124/dmd.111.039180
Homo sapiens Cytochrome P450 2B6 Ki 500.0 nM 10.1021/jm300065h
Homo sapiens Cytochrome P450 2B6 Ki 500.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 2B6 Ki 1100.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 2B6 Kinact 0.15 min-1 10.2174/138920005774330639
Homo sapiens Cytochrome P450 2B6 Kinact 0.35 /min 10.1021/jm300065h
Homo sapiens Cytochrome P450 2B6 Kinact 0.35 min-1 10.2174/138920005774330639
Homo sapiens Cytochrome P450 2C19 Drug metabolism nan None 10.1021/ml3002067
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Inhibition 10.0 % 10.1124/dmd.111.039180
Homo sapiens Cytochrome P450 2C19 Ki 14300.0 nM 10.1021/jm300065h
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C19 Kinact 0.055 /min 10.1021/jm300065h
Homo sapiens Cytochrome P450 2C19 mechanism based inhibition nan None 10.2174/138920005774330639
Homo sapiens Cytochrome P450 2C8 Inhibition 10.0 % 10.1124/dmd.111.039180
Homo sapiens Cytochrome P450 2C9 Drug metabolism nan None 10.1021/ml3002067
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Inhibition 10.0 % 10.1124/dmd.111.039180
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 Drug metabolism nan None 10.1021/ml3002067
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Inhibition 10.0 % 10.1124/dmd.111.039180
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 Activity nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Inhibition 35.0 % 10.1124/dmd.111.039180
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 3A4/3A5 Drug metabolism nan None 10.1021/ml3002067
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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 18999.8 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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine D5 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 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 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 Endothelin receptor ET-B AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 25118.9 nM None
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon receptor AC50 30000.0 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 HERG AC50 26089.8 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None None
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 10000.0 nM 10.1038/s41467-023-40064-9
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 -51.79 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 0.38 % 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 Activity 52.0 % 10.1021/jm300065h
Homo sapiens Homo sapiens Activity 60.0 % 10.1021/jm300065h
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 Homo sapiens Drug metabolism 15.0 % 10.1021/acs.jmedchem.7b00510
Homo sapiens Homo sapiens Drug metabolism 70.0 % 10.1021/acs.jmedchem.7b00510
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 AC50 14895.8 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 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 microsome CL 0.000236 mL.min-1.g-1 10.1124/dmd.111.039180
Homo sapiens Liver microsome Drug metabolism 23.6 pmol/min 10.1124/dmd.111.039180
Homo sapiens Liver microsome PB 417.4 pmol 10.1124/dmd.111.039180
Homo sapiens Liver microsomes CL 300.0 mL.min-1.g-1 10.1016/j.bmcl.2011.12.005
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 AC50 30000.0 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 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 Mu opioid receptor AC50 12999.9 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 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 26999.8 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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Neurotensin receptor 1 AC50 30000.0 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 Parathyroid hormone receptor Potency 89125.1 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 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 Phosphodiesterase 6A AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 15693.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 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 Purinergic receptor P2Y12 IC50 2400.0 nM 10.1016/j.bmcl.2022.128837
Homo sapiens Purinergic receptor P2Y12 Inhibition nan % 10.1016/j.ejmech.2017.11.014
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 79432.8 nM 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 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 AC50 16000.0 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 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 2000.0 nM 10.1038/s41467-023-40064-9
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 5a (5-HT5a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor AC50 10000.0 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 7 (5-HT7) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 562.0 nM None
Homo sapiens Serotonin transporter Ki 299.0 nM None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
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 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 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
Influenza A virus Nonstructural protein 1 Potency 19952.6 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 14.99 % 10.6019/CHEMBL4513141
Macaca fascicularis Cynomolgus monkey Activity 48.0 % 10.1016/j.ejmech.2020.112893
Macaca fascicularis Cynomolgus monkey Activity 100.0 % 10.1021/acs.jmedchem.2c00359
Macaca fascicularis Cynomolgus monkey Activity nan None 10.1021/acs.jmedchem.2c00359
Macaca fascicularis Cynomolgus monkey FC 7.3 None 10.1016/j.ejmech.2020.112893
Macaca fascicularis Cynomolgus monkey FC 8.1 None 10.1016/j.ejmech.2020.112893
Macaca fascicularis Cynomolgus monkey FC 10.0 None 10.1016/j.ejmech.2020.112893
Mus musculus Mus musculus Activity 50.0 % 10.1016/j.ejmech.2016.01.019
Mus musculus Mus musculus Activity 60.0 % 10.1016/j.ejmech.2014.05.017
Mus musculus Mus musculus Activity 70.0 % 10.1016/j.ejmech.2016.01.019
Mus musculus Mus musculus Activity nan None 10.1016/j.ejmech.2014.05.017
Mus musculus Mus musculus FC 2.3 None 10.1016/j.ejmech.2014.05.017
Mus musculus Mus musculus TIME 0.15 hr 10.1016/j.ejmech.2016.01.019
Mus musculus Mus musculus TIME 0.3833 hr 10.1016/j.ejmech.2016.01.019
Mus musculus Mus musculus TIME 6.0 hr 10.1021/acs.jmedchem.6b01360
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 Oryctolagus cuniculus FC 6.0 None 10.1021/jm5006226
Oryctolagus cuniculus Oryctolagus cuniculus Inhibition nan % 10.1021/jm5006226
Plasmodium falciparum Plasmodium falciparum Potency 8275.3 nM None
Plasmodium falciparum Plasmodium falciparum Potency 11689.1 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 15.58 % 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 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 5100.0 nM 10.1038/s41467-023-40064-9
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 27700.0 nM 10.1038/s41467-023-40064-9
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 microsomes Drug metabolism nan None 10.1021/jm300038c
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Rattus norvegicus Activity 0.077 g 10.1016/j.ejmech.2019.111722
Rattus norvegicus Rattus norvegicus Activity 0.253 g 10.1016/j.ejmech.2019.111722
Rattus norvegicus Rattus norvegicus Activity 0.44 g 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus Activity 0.7 g 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus Activity 1.2 g 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus Activity 1.99 g 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus Activity 46.1 % 10.1016/j.ejmech.2019.111722
Rattus norvegicus Rattus norvegicus Activity 57.0 % 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus Activity 67.0 % 10.1016/j.bmcl.2014.01.066
Rattus norvegicus Rattus norvegicus Activity 67.0 % 10.1021/jm4013906
Rattus norvegicus Rattus norvegicus ALB 38000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 39700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 41000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 362.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 399.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 406.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 463.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 62.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 76.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 84.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 98.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 90.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 110.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 113.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 160.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AUC 32200.0 ng.hr.mL-1 10.1021/jm300038c
Rattus norvegicus Rattus norvegicus BASO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 136.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 160.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 163.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 170.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 102.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 102.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 646.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 723.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 800.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 866.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 230.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 460.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 941.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 1432.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Cmax 21.53 nM 10.1021/jm300038c
Rattus norvegicus Rattus norvegicus CO2 25000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 27000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 27670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.1 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ED100 2.36 mg kg-1 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus ED50 2.6 mg.kg-1 10.1021/jm500588w
Rattus norvegicus Rattus norvegicus ED50 4.13 mg.kg-1 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus ED50 7.0 mg.kg-1 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus ED50 11.85 mg.kg-1 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus EOS 86.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 102.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 114.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 131.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 1.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus FC 6.2 None 10.1016/j.bmcl.2014.01.066
Rattus norvegicus Rattus norvegicus FC 8.2 None 10.1016/j.bmcl.2014.01.066
Rattus norvegicus Rattus norvegicus FC 8.2 None 10.1021/jm4013906
Rattus norvegicus Rattus norvegicus GLUC 1350.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1450.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1666.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 2143.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 27.97 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 31.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 31.7 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 32.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 114300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 126000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 128000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 131300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Inhibition 26.5 % 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus Inhibition 41.5 % 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus Inhibition 59.7 % 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus Inhibition 72.6 % 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus Inhibition 90.5 % 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus Inhibition nan % 10.1016/j.bmcl.2022.128969
Rattus norvegicus Rattus norvegicus LDH 134.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 361.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 416.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 452.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 12.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 14.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 7690.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12550.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12643.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 15650.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 84.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 88.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 92.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 93.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.17 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.5 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.37 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 26.23 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 400000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 404000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 409000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.37 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.77 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.8 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.13 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 49.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 229.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 297.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 4.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 13.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 312.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1021.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1366.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 2887.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 105.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 125.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 127.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 130.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 209670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 995330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1167670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1169330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.63 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.99 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.16 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.34 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 54000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 54700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 56000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 56700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 4360000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5170000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5210000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5220000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.33 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 141.23 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 141.87 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.27 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.43 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus T1/2 2.48 hr 10.1021/jm300038c
Rattus norvegicus Rattus norvegicus TIME 0.675 hr 10.1021/acs.jmedchem.8b01971
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tmax 0.583 hr 10.1021/jm300038c
Rattus norvegicus Rattus norvegicus TT 21.0 min 10.1016/j.ejmech.2019.111722
Rattus norvegicus Rattus norvegicus URATE 11.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 11.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 18.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 20.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 8170.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 13770.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14230.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 18970.0 cells.uL-1 10.6019/CHEMBL3885881
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 Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 17.95 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.07177 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.03 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.9279 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus FICI 0.19 None 10.1016/j.bmcl.2013.12.069
Staphylococcus aureus Staphylococcus aureus FICI 8.1 None 10.1016/j.bmcl.2013.12.069
Staphylococcus aureus Staphylococcus aureus Inhibition 12.7 % 10.6019/CHEMBL4513141
None ADMET CL 0.000848 mL.min-1.g-1 10.1124/dmd.111.039180
None ADMET CL 1.084 uL/min 10.1124/dmd.111.039180
None ADMET CL 137.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 150.0 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET Drug metabolism 70.0 % 10.1021/acs.jmedchem.9b00917
None ADMET Drug metabolism nan None 10.1021/ml3002067
None ADMET IC50 50.0 nM 10.1124/dmd.111.042416
None ADMET IC50 140.0 nM 10.1124/dmd.111.042416
None ADMET PPB 2.0 % 10.1021/acs.jmedchem.9b00917
None ADMET PPB 98.64 % 10.6019/CHEMBL3301361
None ADMET Stability 94.0 % 10.1016/j.bmcl.2022.128969
None ADMET Stability 96.0 % 10.1016/j.bmcl.2022.128969
None ADMET Stability 100.0 % 10.1016/j.bmcl.2022.128969
None ADMET Stability 101.0 % 10.1016/j.bmcl.2022.128969
None ADMET Stability 102.0 % 10.1016/j.bmcl.2022.128969
None ADMET Stability 104.0 % 10.1016/j.bmcl.2022.128969
None ADMET Stability 106.0 % 10.1016/j.bmcl.2022.128969
None ADMET TI 2.3 None 10.1021/jm400820m
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity HepSE_bilirubinemia 1.0 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 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 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 1.0 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 Activity 93.3 % 10.1016/j.bmcl.2016.11.046
None NON-PROTEIN TARGET Activity nan None 10.1021/acs.jmedchem.6b01360
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) 2.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 3.0 % 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 7600.0 nM 10.1039/C4MD00022F
None NON-PROTEIN TARGET Inhibition 3.5 % 10.1016/j.bmc.2011.08.004
None NON-PROTEIN TARGET Inhibition 77.6 % 10.1039/C4MD00022F
None NON-PROTEIN TARGET Inhibition 80.2 % 10.1021/np400772h
None NON-PROTEIN TARGET Inhibition 85.2 % 10.1016/j.bmc.2011.08.004
None NON-PROTEIN TARGET Inhibition 86.9 % 10.1039/C4MD00022F
None NON-PROTEIN TARGET Inhibition 92.3 % 10.1039/C4MD00022F
None NON-PROTEIN TARGET Inhibition 94.5 % 10.1039/C4MD00022F
None No relevant target LogD7.4 3.69 None 10.6019/CHEMBL3301361
None No relevant target LogP 3.74 None 10.1016/j.ejmech.2021.113924
None Platelet Inhibition nan % 10.1016/j.ejmech.2018.05.008
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) 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) 4.0 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 150000.0 nM 10.1016/j.bmcl.2013.12.069
None Unchecked IC50 nan None None
None Unchecked Ki nan None None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011133 COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1>>CO enzymemap_51062
AKRT011134 COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1>>CO.O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 None
AKRT011135 COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1>>O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 enzymemap_51062