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name Structure Reference Source Properties Activities Metabolism

Bosentan

AlkaPlorer ID: AK282655

Synonym: None

IUPAC Name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

Structure

SMILES: COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=NC=CC=N2)N=C1NS(=O)(=O)C1=CC=C(C(C)(C)C)C=C1

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InChI: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)

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InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N

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Reference

PubChem CID: 140166244

CAS: 147536-97-8

NPASS: NPC489650

COCONUT: CNP0446314

Source

Species Genus Family Order Class Phylum Kingdom Domain
Sargassum siliquastrum Sargassum Sargassaceae Fucales Phaeophyceae None None Eukaryota

Properties Information

Molecule Weight: 551.6250000000001

TPSA？: 145.65

MolLogP？: 4.203900000000003

Number of H-Donors: 2

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 56234.1 nM None
Canis lupus familiaris Canis familiaris CL 1.9 mL.min-1.kg-1 10.1021/jm991030j
Canis lupus familiaris Canis familiaris Clearance 0.2 ul min-1 10.1021/jm991030j
Homo sapiens A-375 IC50 67360.0 nM 10.1021/acs.jmedchem.1c00582
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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-3 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile acid receptor FXR AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile acid transporter IC50 30000000.0 nM 10.1016/j.bmcl.2019.126623
Homo sapiens Bile salt export pump AC50 17999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 22000.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bile salt export pump IC50 23000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 25300.0 nM 10.1124/dmd.112.047068
Homo sapiens Bile salt export pump IC50 29000.0 nM 10.1002/hep.27206
Homo sapiens Bile salt export pump IC50 38100.0 nM 10.1124/dmd.111.040758
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 Caco-2 logPapp -5.98 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 logPapp -5.98 None 10.1016/j.bmc.2011.03.011
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity nan None 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 1 Inhibition nan % 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 42000.0 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 Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 2C9 Drug metabolism nan None 10.1016/j.ejmech.2016.06.006
Homo sapiens Cytochrome P450 2C9 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 2C9 Stability 75.8 % 10.1016/j.ejmech.2016.06.006
Homo sapiens Cytochrome P450 2D6 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 2D6 Stability 99.0 % 10.1016/j.ejmech.2016.06.006
Homo sapiens Cytochrome P450 3A Activity 69.0 % 10.1021/acs.jmedchem.0c02245
Homo sapiens Cytochrome P450 3A4 Activity nan None None
Homo sapiens Cytochrome P450 3A4 Drug metabolism nan None 10.1016/j.ejmech.2016.06.006
Homo sapiens Cytochrome P450 3A4 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 3A4 Stability 20.9 % 10.1016/j.ejmech.2016.06.006
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Deoxyhypusine synthase IC50 60830.0 nM 10.1021/acs.jmedchem.1c00582
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 28.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A IC50 4.7 nM 10.1016/j.ejmech.2016.06.006
Homo sapiens Endothelin receptor ET-A IC50 8.0 nM 10.1016/S0960-894X(97)00400-9
Homo sapiens Endothelin receptor ET-A IC50 8.4 nM 10.1039/C5MD00169B
Homo sapiens Endothelin receptor ET-A IC50 8.9 nM 10.1016/j.bmc.2012.06.011
Homo sapiens Endothelin receptor ET-A IC50 40.0 nM 10.1016/s0960-894x(02)01084-3
Homo sapiens Endothelin receptor ET-A IC50 45.0 nM 10.1016/j.bmcl.2016.06.014
Homo sapiens Endothelin receptor ET-A IC50 45.0 nM 10.1021/acs.jmedchem.5b01781
Homo sapiens Endothelin receptor ET-A IC50 45.0 nM 10.1021/jm3009103
Homo sapiens Endothelin receptor ET-A IC50 80.0 nM 10.1016/j.bmcl.2016.06.014
Homo sapiens Endothelin receptor ET-A IC50 80.0 nM 10.1016/S0960-894X(97)00400-9
Homo sapiens Endothelin receptor ET-A IC50 80.0 nM 10.1021/acs.jmedchem.0c01093
Homo sapiens Endothelin receptor ET-A IC50 1584.89 nM 10.1021/acs.jmedchem.8b00435
Homo sapiens Endothelin receptor ET-A IC50 nan nM 10.1021/jm030528p
Homo sapiens Endothelin receptor ET-A Ki 6.5 nM 10.1021/jm970101g
Homo sapiens Endothelin receptor ET-A Ki 8.0 nM 10.1021/jm020289q
Homo sapiens Endothelin receptor ET-A pKb 8.01 None 10.1021/acs.jmedchem.8b00435
Homo sapiens Endothelin receptor ET-A T1/2 0.01667 hr 10.1021/acs.jmedchem.5b01781
Homo sapiens Endothelin receptor ET-B AC50 270.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-B IC50 95.0 nM 10.1016/j.ejmech.2016.06.006
Homo sapiens Endothelin receptor ET-B IC50 150.0 nM 10.1016/j.bmcl.2016.06.014
Homo sapiens Endothelin receptor ET-B IC50 150.0 nM 10.1016/S0960-894X(97)00400-9
Homo sapiens Endothelin receptor ET-B IC50 202.0 nM 10.1016/j.bmcl.2016.06.014
Homo sapiens Endothelin receptor ET-B IC50 202.0 nM 10.1021/acs.jmedchem.5b01781
Homo sapiens Endothelin receptor ET-B IC50 202.0 nM 10.1021/jm3009103
Homo sapiens Endothelin receptor ET-B IC50 280.0 nM 10.1016/s0960-894x(02)01084-3
Homo sapiens Endothelin receptor ET-B IC50 1000.0 nM 10.1021/acs.jmedchem.8b00435
Homo sapiens Endothelin receptor ET-B Ki 80.0 nM 10.1021/jm020289q
Homo sapiens Endothelin receptor ET-B Ki 340.0 nM 10.1021/jm970101g
Homo sapiens Endothelin receptor ET-B pKb 6.15 None 10.1021/acs.jmedchem.8b00435
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 beta AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens GABA-B receptor 1 AC50 10000.0 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 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 HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -7.67 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 22.48 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens Activity nan None 10.1002/hep.27206
Homo sapiens Homo sapiens AUC 8914.34 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens CL 3.7 mL.min-1.kg-1 10.1021/jm991030j
Homo sapiens Homo sapiens Clearance 0.2 ul min-1 10.1021/jm991030j
Homo sapiens Homo sapiens Cmax 7433.0 nM 10.1002/hep.27206
Homo sapiens Homo sapiens Css 1.347 uM 10.1093/toxsci/kft176
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 F 50.0 % 10.1016/j.bmc.2007.08.060
Homo sapiens Homo sapiens Pc nan None 10.1021/jm020289q
Homo sapiens Kappa opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens LXR-alpha AC50 7799.9 nM 10.1038/s41467-023-40064-9
Homo sapiens LXR-alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens LXR-beta AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 22000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Nuclear receptor subfamily 1 group I member 3 AC50 2100.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Peroxisome proliferator-activated receptor alpha 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 Plasma fCmax 0.149 uM 10.1124/dmd.111.040758
Homo sapiens Pregnane X receptor AC50 8000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor EC50 8900.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor EC50 12600.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor EC50 14100.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 71.5 % 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 82.8 % 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 163.5 % 10.1124/dmd.110.035105
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Retinoic acid receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Retinoic acid receptor beta AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Retinoic acid receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 AC50 30000.0 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 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens SK-MEL-28 IC50 53650.0 nM 10.1021/acs.jmedchem.1c00582
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vitamin D receptor Potency 28183.8 nM None
Mus musculus B16 IC50 80000.0 nM 10.1021/acs.jmedchem.1c00582
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Oryctolagus cuniculus Endothelin receptor type A Inhibition 22.54 % 10.1016/j.bmcl.2011.05.034
Oryctolagus cuniculus Oryctolagus cuniculus Kb 130.0 nM 10.1021/jm020289q
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Bile salt export pump IC50 30600.0 nM 10.1124/dmd.111.040758
Rattus norvegicus Bile salt export pump Ki 12000.0 nM 10.1067/mcp.2001.114667
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Endothelin receptor BP increase 7.0 % 10.1021/jm9910425
Rattus norvegicus Endothelin receptor BP increase 1399.0 AUD30min 10.1021/jm9910425
Rattus norvegicus Endothelin receptor Selectivity 53.0 None 10.1021/jm030528p
Rattus norvegicus Endothelin receptor ET-A IC50 4.7 nM 10.1016/j.bmc.2015.01.003
Rattus norvegicus Endothelin receptor ET-A Kd 39.81 nM 10.1016/j.bmcl.2016.06.014
Rattus norvegicus Endothelin receptor ET-A Kd 50.12 nM 10.1016/S0960-894X(97)00400-9
Rattus norvegicus Endothelin receptor ET-A Kd 72.44 nM 10.1016/s0960-894x(02)01084-3
Rattus norvegicus Endothelin receptor ET-A Ki 6.5 nM 10.1021/jm030528p
Rattus norvegicus Endothelin receptor ET-A pA2 nan None 10.1016/S0960-894X(97)00400-9
Rattus norvegicus Endothelin receptor ET-B IC50 95.0 nM 10.1016/j.bmc.2015.01.003
Rattus norvegicus Endothelin receptor ET-B Kd 1584.89 nM 10.1016/S0960-894X(97)00400-9
Rattus norvegicus Endothelin receptor ET-B pA2 nan None 10.1016/S0960-894X(97)00400-9
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 Liver IC50 100.0 nM 10.1002/hep.27206
Rattus norvegicus Liver microsome CLH 37.0 microM/min/mg 10.1021/acs.jmedchem.5b00258
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Activity nan None 10.1124/dmd.110.035105
Rattus norvegicus Rattus norvegicus ABC 340.0 None 10.1016/s0960-894x(02)01084-3
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/acs.jmedchem.9b00123
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm030528p
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm3009103
Rattus norvegicus Rattus norvegicus CL 55.0 mL.min-1.kg-1 10.1021/jm991030j
Rattus norvegicus Rattus norvegicus Clearance 1.3 ul min-1 10.1021/jm991030j
Rattus norvegicus Rattus norvegicus MPE 7.0 mmHg 10.1021/jm3009103
Rattus norvegicus Rattus norvegicus MPE 30.0 mmHg 10.1021/jm3009103
Rattus norvegicus Rattus norvegicus T1/2 4.0 hr 10.1021/jm970101g
Rattus norvegicus Rattus norvegicus TIME 15.0 hr 10.1021/jm3009103
Rattus norvegicus Rattus norvegicus TIME 72.0 hr 10.1021/jm3009103
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 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 4.397 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 12.14 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2095 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 -0.48 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.24 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.51 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.6519 None 10.1101/2020.04.03.023846
Sus scrofa Endothelin receptor ET-A IC50 7.5 nM 10.1016/s0960-894x(01)00682-5
None ADMET CL 2.1 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 2.2 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 4.79 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 15.14 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET CL 15.9 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 16.0 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 33.1 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET Drug metabolism nan None 10.1016/j.ejmech.2016.06.006
None ADMET F 30.0 % 10.1021/jm970101g
None ADMET Fu 0.000121 None 10.1021/acs.jmedchem.0c01033
None ADMET Fu 0.000285 None 10.1021/acs.jmedchem.0c01033
None ADMET Fu 0.000422 None 10.1021/acs.jmedchem.0c01033
None ADMET MRT 2.3 hr 10.1124/dmd.108.020479
None ADMET Papp 7.4 10^-6 cm/s 10.1021/acs.jmedchem.0c01033
None ADMET PPB 98.7 % 10.6019/CHEMBL3301361
None ADMET PPB 98.78 % 10.6019/CHEMBL3301361
None ADMET Ratio 0.668 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 0.69 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 1.19 None 10.1021/acs.jmedchem.0c01033
None ADMET Stability 91.6 % 10.1016/j.ejmech.2016.06.006
None ADMET T1/2 4.1 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.29 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
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 1.0 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 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LTKB_BD DILI severity score 7.0 None 10.1016/j.drudis.2011.05.007
None NON-PROTEIN TARGET Fu 0.037 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 5.3 % 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) 12.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 15.0 % 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 195900.0 nM 10.1016/j.ejmech.2016.06.006
None No relevant target CLogP nan None 10.1021/jm020289q
None No relevant target LogD 1.2 None 10.1021/acs.jmedchem.0c01033
None No relevant target LogD7.4 1.03 None 10.6019/CHEMBL3301361
None No relevant target pKa 4.9 None 10.1021/acs.jmedchem.0c01033
None No relevant target pKa 8.36 None 10.1124/dmd.112.050278
None No relevant target Retention_time 5.1 min 10.1016/j.ejmech.2016.06.006
None Unchecked Ac50 1.413 uM None
None Unchecked Ac50 1.778 uM None
None Unchecked Ac50 2.512 uM None
None Unchecked Ac50 3.548 uM None
None Unchecked Ac50 5.623 uM None
None Unchecked AC50 1412.5 nM None
None Unchecked AC50 1778.3 nM None
None Unchecked AC50 2511.9 nM None
None Unchecked AC50 3550.0 nM None
None Unchecked AC50 5623.4 nM None
None Unchecked EC50 530.0 nM 10.1016/j.bmc.2017.07.002
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 Potency 2.6 nM None
None Unchecked Ratio 0.032 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.059 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.061 None 10.1093/toxsci/kft176
None Unchecked Ratio 53.0 None 10.1021/jm970101g
None Unchecked Ratio IC50 20.0 None 10.1016/j.bmc.2015.01.003

Metabolism Information