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name Structure Reference Source Properties Activities Metabolism

Antipyrine

AlkaPlorer ID: AK009007

Synonym: None

IUPAC Name: 1,5-dimethyl-2-phenylpyrazol-3-one

Structure

SMILES: CC1=CC(=O)N(C2=CC=CC=C2)N1C

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InChI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

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InChIKey: VEQOALNAAJBPNY-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 188.23

TPSA？: 26.93

MolLogP？: 1.48442

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Canis lupus familiaris Canis familiaris CL 4.9 mL.min-1.kg-1 10.1021/jm991030j
Canis lupus familiaris Canis familiaris Clearance 1.0 ul min-1 10.1021/jm991030j
Canis lupus familiaris MDCK logPapp -3.91 None 10.1021/jm901846t
Cavia porcellus Cavia porcellus Activity nan None 10.1021/jm101208x
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
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Alpha-1a adrenergic receptor AC50 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 Anandamide amidohydrolase Inhibition -5.75 % 10.1016/j.bmcl.2009.09.086
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 ATPase family AAA domain-containing protein 5 Potency 20587.8 nM 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 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 IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 135000.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
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 Caco-2 logPapp -4.78 None 10.1016/j.bmc.2011.03.011
Homo sapiens Caco-2 logPapp -4.55 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 permeability nan None 10.1016/j.bmc.2011.03.011
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 84.0 % 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 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 79432.8 nM None
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 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 2J2 IC50 50000.0 nM 10.1124/dmd.112.048264
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 10000.0 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 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 IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha IC50 nan None None
Homo sapiens Estrogen receptor alpha Ki nan None None
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Geminin Potency 231.1 nM None
Homo sapiens Ghrelin 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 Glucocorticoid receptor Potency 112.2 nM None
Homo sapiens Hepatocyte CL 0.083 uL.min-1.(10^6cells)-1 10.1124/dmd.111.042309
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 -51.87 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -2.39 % 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 Absorption 97.0 % 10.1021/jm980527a
Homo sapiens Homo sapiens Activity 0.97 % 10.1016/j.ejmech.2009.11.034
Homo sapiens Homo sapiens CL 0.5 mL.min-1.kg-1 10.1021/jm991030j
Homo sapiens Homo sapiens CL 0.57 mL.min-1.kg-1 10.1124/dmd.111.042309
Homo sapiens Homo sapiens CL 0.6 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 0.64 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 0.64 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Clearance 0.1 ul min-1 10.1021/jm991030j
Homo sapiens Homo sapiens CL_renal 0.02 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.0243 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens F 99.0 % 10.1021/jm901846t
Homo sapiens Homo sapiens Fa 0.97 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fa 100.0 % 10.1021/jm991156g
Homo sapiens Homo sapiens FA 97.0 % 10.1021/jm000942e
Homo sapiens Homo sapiens FA 97.0 None 10.1021/jm001101a
Homo sapiens Homo sapiens F_fraction 0.97 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 1.03 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.97 None 10.1021/jm901371v
Homo sapiens Homo sapiens log Kp -7.74 cm/s 10.1021/jm060230+
Homo sapiens Homo sapiens Pc 215000000.0 cm s-1 10.1021/jm001101a
Homo sapiens Homo sapiens Peff 4.5 None 10.1021/jm9810102
Homo sapiens Homo sapiens Ratio 1.1 None 10.1021/jm001101a
Homo sapiens Homo sapiens Vdss 0.6 L.kg-1 10.1016/j.ejmech.2009.06.004
Homo sapiens Homo sapiens Vdss 0.77 L.kg-1 10.1021/jm901371v
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 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 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 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Nicotinate phosphoribosyltransferase Ki 1.0 nM None
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 23109.3 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 25118.9 nM None
Homo sapiens P-glycoprotein 1 Activity nan None 10.1016/s0378-5173(03)00372-7
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 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 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 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 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Serum albumin Log K' 0.69 None 10.1021/jm010960b
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Skin log Kp -7.74 None 10.1021/jm0611105
Homo sapiens Skin log Kp -7.72 None 10.1016/j.bmc.2007.07.050
Homo sapiens Skin log Pe -0.15 None 10.1016/j.bmcl.2009.11.039
Homo sapiens Solute carrier family 22 member 1 Inhibition 20.7 % 10.1021/jm8003152
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 79.71 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 82.49 % 10.1124/mol.112.084152
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Thyroid hormone receptor beta-1 Potency 6.3 nM 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 Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 nM None
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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
Plasmodium falciparum Plasmodium falciparum Potency 13459.1 nM None
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 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 Colon log%Abs 1.3 None 10.1021/jm00211a010
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 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 Liver CL 0.14 mL.min-1.g-1 10.1124/dmd.110.036806
Rattus norvegicus Liver CL 0.24 mL.min-1.g-1 10.1124/dmd.110.036806
Rattus norvegicus Liver ERH 0.08 None 10.1124/dmd.110.036806
Rattus norvegicus Liver ERH 0.16 None 10.1124/dmd.110.036806
Rattus norvegicus Liver K 2.67 None 10.1124/dmd.110.036806
Rattus norvegicus Liver K 4.5 None 10.1124/dmd.110.036806
Rattus norvegicus Liver MTT 46.46 s 10.1124/dmd.110.036806
Rattus norvegicus Liver MTT 64.12 s 10.1124/dmd.110.036806
Rattus norvegicus Liver permeability 6.97 ml/min 10.1124/dmd.110.036806
Rattus norvegicus Liver permeability 10.01 ml/min 10.1124/dmd.110.036806
Rattus norvegicus Liver microsomes Activity 27.0 nmol 10.1021/jm101208x
Rattus norvegicus Liver microsomes Activity 40.0 nmol 10.1021/jm101208x
Rattus norvegicus Liver microsomes Stability nan % 10.1021/jm101208x
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Plasma Fu 0.93 None 10.1021/jm901371v
Rattus norvegicus Plasma logFu 0.87 None 10.1016/j.ejmech.2009.06.004
Rattus norvegicus Rattus norvegicus Activity 2.0 % 10.1021/jm101208x
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm101208x
Rattus norvegicus Rattus norvegicus ALB 42700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 44700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 338.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 367.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 404.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 419.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 47.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 48.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 57.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 71.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 82.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 83.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 85.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 86.0 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 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 140.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 156.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 163.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 180.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 99.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 723.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 760.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 763.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 770.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 183.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 225.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 309.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 353.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CL 7.0 mL.min-1.kg-1 10.1021/jm991030j
Rattus norvegicus Rattus norvegicus Clearance 0.4 ul min-1 10.1021/jm991030j
Rattus norvegicus Rattus norvegicus CO2 23330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 36000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 37000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.6 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.4 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 55.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 91.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 104.0 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 GLUC 1350.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1416.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1630.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1796.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.23 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.1 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.87 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 135000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 139300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 141300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 103.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 147.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 184.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 379.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 8.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 9.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12025.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12252.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 14551.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 19193.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 81.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 86.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 90.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 92.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.27 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.53 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.6 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 26.43 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 389000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 394300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 396300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 402700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.0 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.5 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 65.6 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 65.7 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 196.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 220.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 792.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 3.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 12.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 15.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 871.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1207.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1827.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 3680.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 100.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 108.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 121.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 139.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1257000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1274330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1282000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1283670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.57 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 7.07 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 7.71 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 58300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 59000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 59700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 62300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5350000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5470000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5530000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.33 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 141.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 141.77 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.77 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 147.1 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 12.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 15.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 17.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 22.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 13000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14370.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 16030.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 23670.0 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 Small intestine log%Abs 1.51 None 10.1021/jm00211a010
Rattus norvegicus Solute carrier family 22 member 6 Inhibition 37.8 % 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 15.26 % 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 -0.05 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 9.39 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.001955 None 10.1101/2020.04.03.023846
None ADMET Activity 1.0 % 10.1021/jm060230+
None ADMET Activity 1.2 % 10.1021/jm060230+
None ADMET Activity 7.0 % 10.1021/jm060230+
None ADMET Activity 97.0 % 10.1021/jm048980b
None ADMET CL 0.604 mL.min-1.kg-1 10.1124/dmd.111.042309
None ADMET CL 0.64 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 0.66 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 3.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 4.4 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 4.47 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 5.5 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 10.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET eLog D 0.34 None 10.1021/jm0200409
None ADMET F 97.0 % None
None ADMET FA 97.0 % 10.1021/jm049711o
None ADMET Fraction ionised 0.0 None 10.1021/jm0200409
None ADMET Fu 0.825 None 10.1021/jm0200409
None ADMET Fu 0.9 None 10.1021/jm0200409
None ADMET Fu 0.9 None 10.1021/jm030408h
None ADMET Fu 0.97 None 10.1124/dmd.111.042309
None ADMET log10(%HIA +10) 2.041 None 10.1016/j.ejmech.2010.11.005
None ADMET Log BB 43.6 None 10.1021/jm960163r
None ADMET Log K'w 0.09 None 10.1021/jm0000822
None ADMET logPapp -4.36 None 10.1124/dmd.111.041665
None ADMET LogP app -5.54 None 10.1016/j.bmc.2007.03.040
None ADMET LogP app -5.0 None 10.1016/j.bmc.2007.03.040
None ADMET log Pe -6.2 cm/s 10.1021/jm060230+
None ADMET log Pe -6.2 None 10.1021/jm0611105
None ADMET log Pe -5.8 None 10.1016/j.ejmech.2016.03.023
None ADMET log Pe -5.4 cm/s 10.1021/jm060230+
None ADMET MRT 20.0 hr 10.1124/dmd.108.020479
None ADMET Papp 10.08 10^-6 cm/s 10.1016/j.bmc.2007.03.040
None ADMET Papp 11.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 107.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 215.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 250.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 77000000.0 cm s-1 10.1021/jm001101a
None ADMET permeability 1.18 10^6cm/s 10.1021/jm070836d
None ADMET permeability 1.18 10^6cm/s 10.1021/jm701044r
None ADMET permeability 1.94 10^-6 cm/s 10.1016/j.ejmech.2021.113405
None ADMET permeability 2.07 10'-4 cm/s 10.1021/jm901846t
None ADMET PPB 14.52 % 10.6019/CHEMBL3301361
None ADMET PPB 19.35 % 10.6019/CHEMBL3301361
None ADMET PPB 29.9 % 10.6019/CHEMBL3301361
None ADMET Retention_time 2.2 min 10.1021/ml500239m
None ADMET T1/2 12.0 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.6 L.kg-1 10.1021/jm0200409
None ADMET Vdss 0.6 L.kg-1 10.1021/jm030408h
None ADMET Vdss 0.62 L.kg-1 10.1002/jps.20373
None ADMET Vdss 0.74 L.kg-1 10.1002/jps.20373
None ADMET Vdss 0.77 L.kg-1 10.1124/dmd.108.020479
None ADMET Vdss 0.87 L.kg-1 10.1002/jps.20373
None ADMET Vdss 0.97 mL/min/kg 10.1002/jps.20373
None Liposome Other 12.0 None 10.1021/jm991156g
None Liposome Other 19.0 None 10.1021/jm991156g
None NON-PROTEIN TARGET Fu 0.93 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.988 None 10.1124/dmd.111.042309
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 No relevant target CLogP 0.19 None 10.1021/jm9810102
None No relevant target Daq 9.2 10'-6cm2/s 10.1021/jm901846t
None No relevant target GOF 1.2 None 10.1021/jm9810102
None No relevant target LogD 0.23 None 10.1021/jf102525e
None No relevant target LogD 0.23 None 10.1021/jm00211a010
None No relevant target LogD 0.27 None 10.1016/j.bmcl.2009.11.039
None No relevant target LogD 0.38 None 10.1021/jm0100990
None No relevant target LogD 0.6 None 10.1021/jm9810102
None No relevant target LogD7.4 0.11 None 10.6019/CHEMBL3301361
None No relevant target LogD7.4 0.33 None 10.1124/dmd.110.036806
None No relevant target LogP -2.52 None 10.1021/jm010289a
None No relevant target LogP -2.5 None 10.1021/jm010289a
None No relevant target LogP -1.49 None 10.1021/jm00218a017
None No relevant target LogP -1.14 None 10.1021/jm00218a017
None No relevant target LogP 0.15 None 10.1021/jm010289a
None No relevant target LogP 0.23 None 10.1016/j.bmc.2007.03.040
None No relevant target LogP 0.23 None 10.1021/jf102525e
None No relevant target LogP 0.23 None 10.1021/jm0000822
None No relevant target LogP 0.23 None 10.1021/jm00211a010
None No relevant target LogP 0.38 None 10.1021/jm0000822
None No relevant target LogP 0.38 None 10.1021/jm0611105
None No relevant target LogP 0.56 None 10.1021/jm901846t
None No relevant target LogP 0.56 None 10.1021/jm9810102
None No relevant target logPapp -5.54 None 10.1021/jf102525e
None No relevant target Log Pmic 0.58 None 10.1021/jm960068i
None No relevant target pKa 0.0 None 10.1021/jf102525e
None No relevant target pKa 1.3 None 10.1021/jm901846t
None No relevant target pKa 1.4 None 10.1124/dmd.111.042309
None No relevant target pKa 1.44 None 10.1021/jm060230+
None No relevant target pKa 1.44 None 10.1021/jm9810102
None No relevant target pKa 1.45 None 10.1124/dmd.110.036806
None No relevant target pKa 3.9 None 10.1021/jm00211a010
None No relevant target pKa 5.4 None 10.1021/jm00211a010
None No relevant target pKa nan None 10.1021/jm0200409
None No relevant target pKa nan None 10.1021/jm030408h
None Unchecked Ac50 3.162 uM None
None Unchecked Ac50 44.67 uM None
None Unchecked AC50 3162.3 nM None
None Unchecked AC50 44668.4 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) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 nan None None
None Unchecked Ki nan None None
None Unchecked Potency 112.2 nM None
None Unchecked Potency 5011.9 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014865 Cc1cc(=O)n(-c2ccccc2)n1C>>CC1=NN(c2ccccc2)C(=O)C1 MNXR102273
AKRT014866 Cc1cc(=O)n(-c2ccccc2)n1C>>CO MNXR102273