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Tinidazole

AlkaPlorer ID: AK000063

Synonym: None

IUPAC Name: 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole

Structure

SMILES: CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C

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InChI: InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

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InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 247.27599999999998

TPSA？: 95.1

MolLogP？: 0.5344199999999997

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 20.01 % 10.6019/CHEMBL4513141
Bacteroides fragilis Bacteroides fragilis MIC 800.0 nM 10.1021/acs.jmedchem.7b00143
Bacteroides thetaiotaomicron 3-oxo-5-alpha-steroid 4-dehydrogenase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Acetyl esterase (Acetylxylosidase) Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Acylhydrolase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Acyltransferase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Endoglucanase E (EGE) Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron General stress protein Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Lipase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Lipolytic enzyme, G-D-S-L family Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Lipoprotein Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron NADH dehydrogenase/NAD(P)H nitroreductase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Nitroreductase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Nitroreductase-like protein Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Regulatory protein Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Sialic acid-specific 9-O-acetylesterase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Sialic acid-specific acetylesterase Biotransformation nan None 10.1038/s41586-019-1291-3
Bacteroides thetaiotaomicron Xylanase Biotransformation nan None 10.1038/s41586-019-1291-3
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans Inhibition 4.29 % 10.6019/CHEMBL4513141
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
Clostridioides difficile Clostridioides difficile MIC 0.06 ug.mL-1 10.1128/aac.00146-08
Clostridioides difficile Clostridioides difficile MIC50 0.125 ug.mL-1 10.1128/aac.01623-06
Clostridioides difficile Clostridioides difficile MIC50 0.25 ug.mL-1 10.1128/aac.00146-08
Clostridioides difficile Clostridioides difficile MIC50 0.5 ug.mL-1 10.1128/aac.00146-08
Clostridioides difficile Clostridioides difficile MIC50 1.0 ug.mL-1 10.1128/aac.00146-08
Clostridioides difficile Clostridioides difficile MIC90 0.25 ug.mL-1 10.1128/aac.01623-06
Clostridioides difficile Clostridioides difficile MIC90 0.5 ug.mL-1 10.1128/aac.00146-08
Clostridioides difficile Clostridioides difficile MIC90 1.0 ug.mL-1 10.1128/aac.00146-08
Clostridium perfringens Clostridium perfringens MIC 0.3 ug.mL-1 10.1021/jm00206a012
Collinsella aerofaciens Diguanylate cyclase Biotransformation nan None 10.1038/s41586-019-1291-3
Collinsella aerofaciens Flavodoxin Biotransformation nan None 10.1038/s41586-019-1291-3
Collinsella aerofaciens GDSL-like protein Biotransformation nan None 10.1038/s41586-019-1291-3
Collinsella aerofaciens Pyridine nucleotide-disulfide oxidoreductase Biotransformation nan None 10.1038/s41586-019-1291-3
Cryptococcus neoformans Cryptococcus neoformans Inhibition -11.27 % 10.6019/CHEMBL4513141
Entamoeba histolytica Entamoeba histolytica MED 5.0 mg kg-1 10.1021/jm00201a007
Entamoeba histolytica Entamoeba histolytica MED 25.0 mg kg-1 10.1021/jm00201a007
Escherichia coli Escherichia coli Inhibition -5.72 % 10.6019/CHEMBL4513141
Giardia Giardia Potency 917.8 nM None
Giardia intestinalis Giardia intestinalis Efficacy 92.0 % 10.1021/acs.jmedchem.7b00143
Giardia intestinalis Giardia intestinalis IC50 300.0 nM 10.1021/acs.jmedchem.0c00910
Helicobacter pylori Helicobacter pylori Activity 90.0 % 10.1021/acs.jmedchem.7b00143
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor AC50 10000.0 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 10000.0 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 10000.0 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 IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor AC50 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bile salt export pump AC50 300000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bradykinin B2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 55.0 % 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 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Cholesterol 24-hydroxylase Activity 83.0 % None
Homo sapiens Chromobox protein homolog 1 Potency 100000.0 nM None
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 AC50 10000.0 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 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 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 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 nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 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 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 IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor AC50 10000.0 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 10000.0 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 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha 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 Galactocerebrosidase Potency 707.9 nM None
Homo sapiens Ghrelin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HERG AC50 30000.0 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 10000.0 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 IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histamine H3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -4.7 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -0.14 % 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 0.5 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 0.6 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 0.6 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.1 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.11 mL.min-1.kg-1 10.1021/jm900403j
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 Fa 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 1.02 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.98 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 0.59 L.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 0.7 L.kg-1 10.1016/j.ejmech.2009.06.004
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 10000.0 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 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 Melanocortin receptor 3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens 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 10000.0 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 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Muscleblind-like protein 1 Potency 17782.8 nM None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter AC50 10000.0 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 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 Pregnane X receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 1995.3 nM None
Homo sapiens Progesterone receptor AC50 10000.0 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 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 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 10000.0 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 Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Solute carrier family 22 member 1 Inhibition 14.2 % 10.1021/jm8003152
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 87.04 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 99.37 % 10.1124/mol.112.084152
Homo sapiens Survival motor neuron protein Potency 1778.3 nM None
Homo sapiens TAR DNA-binding protein 43 Potency 39810.7 nM None
Homo sapiens Thromboxane A2 receptor AC50 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosine-protein kinase FYN IC50 nan None None
Homo sapiens Tyrosine-protein kinase FYN Ki nan None None
Homo sapiens Tyrosine-protein kinase LCK IC50 nan None None
Homo sapiens Tyrosine-protein kinase LCK Ki nan None None
Homo sapiens 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Homo sapiens Vasopressin V2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Influenza A virus Nonstructural protein 1 Potency 8912.5 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 6.48 % 10.6019/CHEMBL4513141
Mus musculus Mus musculus LD50 3200.0 mg.kg-1 10.1021/jm00206a012
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mycoplasmoides gallisepticum Mycoplasmoides gallisepticum MIC 300.0 ug.mL-1 10.1021/jm00206a012
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
Phocaeicola dorei Acyltransferase 3 domain-containing protein Biotransformation nan None 10.1038/s41586-019-1291-3
Phocaeicola dorei Esterase Biotransformation nan None 10.1038/s41586-019-1291-3
Phocaeicola dorei Nitroreductase domain-containing protein Biotransformation nan None 10.1038/s41586-019-1291-3
Phocaeicola dorei SGNH hydrolase-type esterase domain-containing protein Biotransformation nan None 10.1038/s41586-019-1291-3
Phocaeicola dorei Steroid 5-alpha reductase C-terminal domain-containing protein Biotransformation nan None 10.1038/s41586-019-1291-3
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 18.84 % 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 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Cyclooxygenase-1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Plasma Fu 0.8 None 10.1021/jm901371v
Rattus norvegicus Plasma logFu 0.88 None 10.1016/j.ejmech.2009.06.004
Rattus norvegicus Rattus norvegicus ALB 42300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 43000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 43300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 45000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 276.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 361.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 362.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 407.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 43.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 47.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 48.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 51.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Amount excreted 27.3 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Amount excreted 29.4 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Amount excreted 66.3 % 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus AST 79.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 80.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 87.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 96.67 U.L-1 10.6019/CHEMBL3885881
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 1.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 3.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Biliary excretion 1.99 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 3.47 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 5.25 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 7.58 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 8.81 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus Biliary excretion 10.47 % 10.1021/jm00385a027
Rattus norvegicus Rattus norvegicus BUN 146.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 153.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 180.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 193.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 105.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 106.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 107.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 710.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 763.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 766.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 893.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 212.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 226.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 445.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 896.0 U.L-1 10.6019/CHEMBL3885881
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 26330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 28000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.1 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.4 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.9 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 57.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 103.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 339.0 cells.uL-1 10.6019/CHEMBL3885881
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 EOSLE 2.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1230.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1520.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1653.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1680.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.93 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.6 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.63 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 131300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 132000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 133700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 134300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 108.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 155.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 186.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 226.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 8.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Log BR 2.436 None 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Log BR 2.468 None 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus Log BR 2.822 None 10.1021/jm00154a021
Rattus norvegicus Rattus norvegicus LYM 8834.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 11000.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 13904.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 15287.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 85.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 88.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 89.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 91.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 22.53 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 22.67 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.43 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.17 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 370700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 375700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 376700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 378300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.2 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.8 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.97 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.4 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 50.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 171.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 205.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 232.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 6.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 8.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 14.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 799.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 989.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1020.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 2437.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 114.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 125.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 136.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 142.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1043670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1361670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1415670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1437000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.01 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.07 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.78 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.85 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 58700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 65000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 67000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5530000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5730000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5790000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5860000.0 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 145.6 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.9 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 146.2 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 150.07 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 10.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 20.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 21.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 24.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 9870.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 12500.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 15230.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 17830.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 7.066 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.04306 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
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.14 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 3.81 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.006621 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 16.09 % 10.6019/CHEMBL4513141
Staphylococcus aureus Staphylococcus aureus MIC 300.0 ug.mL-1 10.1021/jm00206a012
Streptococcus pyogenes Streptococcus pyogenes MIC 300.0 ug.mL-1 10.1021/jm00206a012
Trichomonas vaginalis Trichomonas vaginalis ED50 2.5 mg.kg-1 10.1021/jm00206a012
Trichomonas vaginalis Trichomonas vaginalis MIC 3.1 ug.mL-1 10.1021/jm00206a012
Trichomonas vaginalis Trichomonas vaginalis MLC 1015.0 uM 10.1021/acs.jmedchem.7b00143
Trichomonas vaginalis Trichomonas vaginalis Ratio ED50 0.43 None 10.1021/jm00206a012
None ADMET Biotransformation nan None 10.1038/s41586-019-1291-3
None ADMET CL 0.6 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET Log k' -0.125 None 10.1021/jm00154a021
None ADMET MRT 16.0 hr 10.1124/dmd.108.020479
None ADMET Ratio LD50/ED50 1280.0 None 10.1021/jm00206a012
None ADMET T1/2 12.0 hr 10.1021/acs.jmedchem.7b00143
None ADMET T1/2 13.0 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.59 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None NON-PROTEIN TARGET Fu 0.8 None 10.1124/dmd.108.020479
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) 1.0 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 No relevant target LogP -0.36 None 10.1021/jm00154a021
None No relevant target LogP -0.36 None 10.1021/jm00385a027
None No relevant target -log(solubility) 3.22 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 3.49 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 3.79 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) nan None 10.1016/j.bmcl.2015.02.013
None Unchecked Ac50 1.0 uM None
None Unchecked Ac50 1.413 uM None
None Unchecked Ac50 11.22 uM None
None Unchecked Ac50 14.13 uM None
None Unchecked AC50 1000.0 nM None
None Unchecked AC50 1412.5 nM None
None Unchecked AC50 11220.2 nM None
None Unchecked AC50 14125.4 nM None
None Unchecked Hepatotoxicity (acute) 1.0 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) 0.0 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 nan None None
None Unchecked Ki nan None None
None Unchecked T1/2 12.0 hr 10.1021/acs.jmedchem.0c00910

Metabolism Information