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Telmisartan

AlkaPlorer ID: AK045381

Synonym: None

IUPAC Name: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

Structure

SMILES: CCCC1=NC2=C(C=C(C3=NC4=CC=CC=C4N3C)C=C2C)N1CC1=CC=C(C2=CC=CC=C2C(=O)O)C=C1

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InChI: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)

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InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N

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Reference

PubChem CID: 65999

CAS: 144701-48-4

SuperNatural Ⅲ: SN0329446

NPASS: NPC490899

COCONUT: CNP0329770

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 514.6290000000004

TPSA？: 72.94

MolLogP？: 7.2644200000000065

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 22.54 % 10.6019/CHEMBL4513141
Candida albicans Candida albicans Inhibition 1.9 % 10.6019/CHEMBL4513141
Canis lupus familiaris Brain Fu 0.011 None 10.1124/dmd.111.038778
Canis lupus familiaris Canis familiaris Activity 95.78 % 10.1016/j.bmc.2008.10.040
Canis lupus familiaris Canis familiaris Activity 96.13 % 10.1016/j.bmc.2008.10.040
Canis lupus familiaris Canis familiaris Activity 96.15 % 10.1016/j.bmc.2008.10.040
Canis lupus familiaris Plasma Fu 0.018 None 10.1124/dmd.110.037457
Chlorocebus aethiops COS-7 Activity nan None 10.1016/j.ejmech.2020.112258
Cryptococcus neoformans Cryptococcus neoformans Inhibition -31.0 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition 4.91 % 10.6019/CHEMBL4513141
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 17412.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 18287.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) -81.02 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) -68.82 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) -26.28 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Inhib (Mean) 13.64 % 10.6019/CHEMBL5209801
Homo sapiens Adhesion G-protein coupled receptor F1 %Max (Mean) 21.19 % 10.6019/CHEMBL5209801
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 9554.8 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 3958.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) -32.7 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) -18.86 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) -10.54 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Inhib (Mean) 12.4 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2a adrenergic receptor %Max (Mean) 5.0 % 10.6019/CHEMBL5209801
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 12498.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Angiotensin-converting enzyme Inhibition 97.0 % 10.1021/jm400813y
Homo sapiens Angiotensin-converting enzyme Inhibition nan % 10.1021/jm400813y
Homo sapiens Angiotensin-converting enzyme Ki 6000.0 nM 10.1021/jm400813y
Homo sapiens Angiotensin II type 2 (AT-2) receptor IC50 0.33 nM 10.1016/j.ejmech.2012.01.009
Homo sapiens Apelin receptor %Inhib (Mean) -68.66 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) -55.67 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) -34.29 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Inhib (Mean) -22.83 % 10.6019/CHEMBL5209801
Homo sapiens Apelin receptor %Max (Mean) 1.073 % 10.6019/CHEMBL5209801
Homo sapiens ATP-binding cassette sub-family G member 2 IC50 16900.0 nM 10.1016/j.ejmech.2022.114346
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 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 %Inhib (Mean) -47.95 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) -35.54 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) -26.16 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Inhib (Mean) -23.48 % 10.6019/CHEMBL5209801
Homo sapiens Beta-2 adrenergic receptor %Max (Mean) -0.88 % 10.6019/CHEMBL5209801
Homo sapiens Beta-3 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump AC50 5000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 16200.0 nM 10.1002/hep.27206
Homo sapiens Bile salt export pump IC50 16200.0 nM 10.1093/toxsci/kfq269
Homo sapiens Bile salt export pump IC50 16200.0 nM 10.1093/toxsci/kft176
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 Bromodomain-containing protein 4 Delta TM -1.136 C None
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) -46.38 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) -40.21 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) -36.11 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Inhib (Mean) 27.07 % 10.6019/CHEMBL5209801
Homo sapiens C5a anaphylatoxin chemotactic receptor %Max (Mean) -1.671 % 10.6019/CHEMBL5209801
Homo sapiens Caco-2 logPapp -4.82 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 logPapp -4.82 None 10.1016/j.bmc.2011.03.011
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 60000.0 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 Casein kinase I delta Delta TM -0.004387 C None
Homo sapiens Cholecystokinin A receptor AC50 2427.4 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 C-X3-C chemokine receptor 1 %Inhib (Mean) -44.47 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) -43.24 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) -41.78 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Inhib (Mean) -34.09 % 10.6019/CHEMBL5209801
Homo sapiens C-X3-C chemokine receptor 1 %Max (Mean) 9.501 % 10.6019/CHEMBL5209801
Homo sapiens Cyclin-dependent kinase 2 Delta TM -0.4205 C None
Homo sapiens Cyclooxygenase-1 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 Cystic fibrosis transmembrane conductance regulator Activity nan None 10.1016/j.ejmech.2021.113186
Homo sapiens Cystic fibrosis transmembrane conductance regulator Kd 189300.0 nM 10.1016/j.ejmech.2021.113186
Homo sapiens Cytochrome P450 1A2 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2C19 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2C9 Activity nan None 10.1124/dmd.110.037259
Homo sapiens Cytochrome P450 2C9 IC50 4780.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2D6 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2J2 IC50 420.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2J2 IC50 540.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2J2 Ki 100.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2J2 Ki 190.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 2J2 Ratio IC50 1.0 None 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 IC50 50000.0 nM 10.1124/dmd.112.048264
Homo sapiens Cytochrome P450 3A4 Potency 15848.9 nM None
Homo sapiens Delta opioid receptor AC50 15906.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 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 D4 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 31622.8 nM None
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-B AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Eyes absent homolog 2 Potency 28183.8 nM None
Homo sapiens Fibroblast Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens Fibroblast Growth Rate 1.0 None 10.6019/CHEMBL4689842
Homo sapiens Fibroblast growth factor receptor 3 Delta TM 0.3194 C None
Homo sapiens GABA-B receptor 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) -47.0 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) -29.49 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) -26.42 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Inhib (Mean) -13.86 % 10.6019/CHEMBL5209801
Homo sapiens Glucagon-like peptide 1 receptor %Max (Mean) 0.69 % 10.6019/CHEMBL5209801
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 Glucose-dependent insulinotropic receptor %Inhib (Mean) -77.17 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) -58.02 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) -25.22 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Inhib (Mean) 5.107 % 10.6019/CHEMBL5209801
Homo sapiens Glucose-dependent insulinotropic receptor %Max (Mean) -3.14 % 10.6019/CHEMBL5209801
Homo sapiens Glycine receptor subunit alpha-1 Activity 120.0 % 10.1021/jm501873p
Homo sapiens Glycine receptor subunit alpha-1 EC50 3200.0 nM 10.1021/jm501873p
Homo sapiens Glycine receptor subunit alpha-1 %max 210.0 % 10.1021/jm501873p
Homo sapiens Glycogen synthase kinase-3 beta Delta TM -0.5726 C None
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) -196.96 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) -56.0 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) -45.97 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Inhib (Mean) -15.42 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 120 %Max (Mean) -1.6 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 35 %Inhib (Mean) -10.77 % 10.6019/CHEMBL5209801
Homo sapiens G-protein coupled receptor 35 %Max (Mean) 25.04 % 10.6019/CHEMBL5209801
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 3162.3 nM None
Homo sapiens HEK-293T Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens HepG2 IC50 10000.0 nM 10.1073/pnas.1118370109
Homo sapiens HERG AC50 30000.0 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -0.61 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 65.05 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 4466.8 nM None
Homo sapiens Homo sapiens Activity 0.9 % 10.1016/j.ejmech.2009.11.034
Homo sapiens Homo sapiens Activity nan None 10.1002/hep.27206
Homo sapiens Homo sapiens AUC 1835.17 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens AUC 2469.9 ng.hr.mL-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens AUC 3010.9 ng.hr.mL-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens AUC 3133.4 ng.hr.mL-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens AUC 3231.4 ng.hr.mL-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens AUC 3399.7 ng.hr.mL-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens AUC 3677.2 ng.hr.mL-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens AUC 3682.7 ng.hr.mL-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL 0.0 mL.min-1.kg-1 10.1124/dmd.111.043984
Homo sapiens Homo sapiens CL 0.0 mL.min-1.kg-1 10.1124/dmd.112.045476
Homo sapiens Homo sapiens CL 8.3 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 8.4 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 8.4 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 8.4 mL.min-1.kg-1 10.1124/dmd.110.037457
Homo sapiens Homo sapiens CL 8.4 mL.min-1.kg-1 10.1124/dmd.112.045476
Homo sapiens Homo sapiens CL 12.32 mL.min-1.kg-1 10.1124/dmd.111.043984
Homo sapiens Homo sapiens CL 17.8 mL.min-1.kg-1 10.1124/dmd.110.037457
Homo sapiens Homo sapiens CL 163.33 mL.min-1.kg-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL 195.0 mL.min-1.kg-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL 231.67 mL.min-1.kg-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL 243.33 mL.min-1.kg-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL 245.0 mL.min-1.kg-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL 283.33 mL.min-1.kg-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL 298.33 mL.min-1.kg-1 10.1124/dmd.112.046292
Homo sapiens Homo sapiens CL_renal 0.08 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.1 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Cmax 548.16 nM 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Cmax 849.93 nM 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Cmax 851.0 nM 10.1002/hep.27206
Homo sapiens Homo sapiens Cmax 866.06 nM 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Cmax 959.52 nM 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Cmax 967.49 nM 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Cmax 991.97 nM 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Cmax 1147.43 nM 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Css 0.149 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 3.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 0.43 None 10.1124/dmd.112.045476
Homo sapiens Homo sapiens Fa 0.9 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 0.43 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.75 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.64 None 10.1021/jm901371v
Homo sapiens Homo sapiens T1/2 7.29 hr 10.1124/dmd.110.037457
Homo sapiens Homo sapiens T1/2 25.1 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens T1/2 28.7 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens T1/2 29.1 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens T1/2 29.7 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens T1/2 30.1 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens T1/2 33.1 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens T1/2 33.9 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Tmax 1.0 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Tmax 1.1 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Tmax 1.3 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Tmax 1.4 hr 10.1124/dmd.112.046292
Homo sapiens Homo sapiens Vdss 5.3 L.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 5.3 L.kg-1 10.1124/dmd.110.037457
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 8199.5 nM None
Homo sapiens K562 Activity 21.0 % 10.1016/j.ejmech.2021.113285
Homo sapiens K562 Activity 57.0 % 10.1016/j.ejmech.2021.113285
Homo sapiens K562 Activity 63.0 % 10.1016/j.ejmech.2021.113285
Homo sapiens K562-IMA[r] Activity nan None 10.1016/j.ejmech.2019.111748
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) -22.13 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) -16.27 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) -15.38 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Inhib (Mean) 1.86 % 10.6019/CHEMBL5209801
Homo sapiens Lipoxin A4 receptor %Max (Mean) -1.86 % 10.6019/CHEMBL5209801
Homo sapiens Liver microsome CL 9.93 mL.min-1.kg-1 10.1124/dmd.111.043984
Homo sapiens Liver microsome CL 76.9 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens Liver microsome CL 395.0 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens Liver microsome Drug metabolism 1.0 ml/min.kg 10.1124/dmd.111.043984
Homo sapiens Liver microsome Fu 0.07 None 10.1124/dmd.111.043984
Homo sapiens Liver microsome Fu 0.65 None 10.1124/dmd.111.043984
Homo sapiens Liver microsome Ratio 1.6 None 10.1124/dmd.111.043984
Homo sapiens Liver microsome Stability 97.7 % 10.1124/dmd.112.048264
Homo sapiens Lysine-specific demethylase 4D-like Potency 11220.2 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 25118.9 nM None
Homo sapiens MAP kinase ERK2 Delta TM -0.1754 C None
Homo sapiens MAP kinase ERK2 Potency 15848.9 nM None
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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug and toxin extrusion protein 1 IC50 17900.0 nM 10.1021/jm301302s
Homo sapiens Multidrug and toxin extrusion protein 1 Inhibition 38.0 % 10.1021/jm301302s
Homo sapiens Multidrug resistance-associated protein 4 IC50 36000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 2564.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 3700.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 10779.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 17631.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 5157.5 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 M2 AC50 30000.0 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 Muscarinic acetylcholine receptor M5 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neurokinin 1 receptor AC50 10000.0 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 S receptor Potency 1258.9 nM None
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 factor erythroid 2-related factor 2 Potency 23109.3 nM None
Homo sapiens Parathyroid hormone receptor Potency 35481.3 nM None
Homo sapiens Peregrin Delta TM -0.8942 C None
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 10000.0 nM 10.1016/j.bmcl.2009.12.107
Homo sapiens Peroxisome proliferator-activated receptor alpha IC50 10000.0 nM 10.1016/j.bmcl.2009.12.107
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 10000.0 nM 10.1016/j.bmcl.2009.12.107
Homo sapiens Peroxisome proliferator-activated receptor delta IC50 10000.0 nM 10.1016/j.bmcl.2009.12.107
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 18999.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity 21.9 % 10.1021/jm901272d
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity 44.8 % 10.1016/j.ejmech.2016.07.072
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity 47.0 % 10.1016/j.bmc.2010.06.102
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity 48.2 % 10.1016/j.ejmech.2016.07.072
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity 49.0 % 10.1016/j.bmcl.2009.12.107
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity nan None 10.1016/j.ejmech.2016.11.051
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity nan None 10.1016/j.ejmech.2018.08.082
Homo sapiens Peroxisome proliferator-activated receptor gamma Alpha max 60.5 % 10.1016/j.ejmech.2020.112258
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 700.0 nM 10.1016/j.ejmech.2016.07.072
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 1520.0 nM 10.1016/j.bmcl.2012.11.088
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 1520.0 nM 10.1021/jm200409s
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 2020.0 nM 10.1016/j.bmcl.2009.12.107
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 2020.0 nM 10.1016/j.bmcl.2014.01.004
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 2020.0 nM 10.1016/j.ejmech.2019.04.030
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 3400.0 nM 10.1016/j.bmc.2010.06.102
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 4280.0 nM 10.1016/j.ejmech.2019.111748
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 4300.0 nM 10.1016/j.ejmech.2020.112258
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 4500.0 nM 10.1021/jm501155f
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 4700.0 nM 10.1016/j.ejmech.2016.07.072
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 4710.0 nM 10.1016/j.ejmech.2016.08.027
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 4970.0 nM 10.1016/j.ejmech.2016.11.051
Homo sapiens Peroxisome proliferator-activated receptor gamma Emax 33.0 % 10.1021/jm200409s
Homo sapiens Peroxisome proliferator-activated receptor gamma IC50 12200.0 nM 10.1016/j.bmcl.2009.12.107
Homo sapiens Peroxisome proliferator-activated receptor gamma Inhibition 61.3 % 10.1016/j.ejmech.2016.07.072
Homo sapiens Peroxisome proliferator-activated receptor gamma Inhibition 91.0 % 10.1016/j.ejmech.2016.07.072
Homo sapiens Peroxisome proliferator-activated receptor gamma Intrinsic activity 59.1 % 10.1016/j.ejmech.2019.111748
Homo sapiens Peroxisome proliferator-activated receptor gamma Intrinsic activity 78.0 % 10.1016/j.ejmech.2019.111748
Homo sapiens Peroxisome proliferator-activated receptor gamma Ki 1080.0 nM 10.1021/acsmedchemlett.2c00511
Homo sapiens Peroxisome proliferator-activated receptor gamma %max 21.2 % 10.1007/s00044-008-9153-9
Homo sapiens Peroxisome proliferator-activated receptor gamma %max 30.0 % 10.1021/jm501155f
Homo sapiens Peroxisome proliferator-activated receptor gamma %max 33.0 % 10.1016/j.bmcl.2012.11.088
Homo sapiens Peroxisome proliferator-activated receptor gamma %max 50.9 % 10.1016/j.ejmech.2016.08.027
Homo sapiens Peroxisome proliferator-activated receptor gamma max activation 39.3 % 10.1016/j.ejmech.2016.11.051
Homo sapiens Peroxisome proliferator-activated receptor gamma max activation 49.0 % 10.1016/j.bmcl.2014.01.004
Homo sapiens Peroxisome proliferator-activated receptor gamma max activation 59.8 % 10.1016/j.ejmech.2021.113285
Homo sapiens Phosphodiesterase 3A AC50 29906.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 13523.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 7099.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Plasma Fu 0.003 None 10.1124/dmd.110.037457
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 0.8 nM None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 6309.6 nM None
Homo sapiens Serine/threonine-protein kinase Aurora-A Delta TM 0.03632 C 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 15874.5 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 6328.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 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 6 (5-HT6) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 7 (5-HT7) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Signal transducer and activator of transcription 5A Inhibition nan % 10.1016/j.ejmech.2020.112258
Homo sapiens Sodium channel protein type V alpha subunit AC50 27299.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 22 member 3 Inhibition 81.6 % 10.1021/acs.jmedchem.2c01075
Homo sapiens Solute carrier organic anion transporter family member 1B1 IC50 1862.09 nM 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 77.57 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 109.4 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B1 Ki 1030.0 nM 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Activity nan None 10.1038/nrd3028
Homo sapiens Solute carrier organic anion transporter family member 1B3 IC50 1258.93 nM 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 41.88 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 91.5 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Ki 960.0 nM 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 94.9 % 10.1021/jm300212s
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) -24.95 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) -13.32 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) -3.17 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Inhib (Mean) 17.7 % 10.6019/CHEMBL5209801
Homo sapiens Sphingosine 1-phosphate receptor Edg-1 %Max (Mean) -3.771 % 10.6019/CHEMBL5209801
Homo sapiens TAR DNA-binding protein 43 Potency 316.2 nM None
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 1000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 14478.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 18110.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor MEC 5.0 uM 10.1021/acs.jmedchem.0c00262
Homo sapiens Transcription intermediary factor 1-alpha Delta TM -0.249 C None
Homo sapiens Type-1 angiotensin II receptor AC50 1.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor Affinity 1.0 nM 10.1021/jm049024x
Homo sapiens Type-1 angiotensin II receptor AT1 affinity 1.0 nM l-1 10.1021/jm0204237
Homo sapiens Type-1 angiotensin II receptor Emax 1.0 hr 10.1021/jm049024x
Homo sapiens Type-1 angiotensin II receptor IC50 0.49 nM 10.1016/j.bmcl.2012.11.088
Homo sapiens Type-1 angiotensin II receptor IC50 0.49 nM 10.1021/jm200409s
Homo sapiens Type-1 angiotensin II receptor IC50 1.0 nM 10.1016/j.bmc.2012.05.056
Homo sapiens Type-1 angiotensin II receptor IC50 1.0 nM 10.1016/j.ejmech.2012.01.009
Homo sapiens Type-1 angiotensin II receptor IC50 1.0 nM 10.1016/j.ejmech.2013.08.014
Homo sapiens Type-1 angiotensin II receptor IC50 2.0 nM 10.1016/j.bmcl.2014.01.004
Homo sapiens Type-1 angiotensin II receptor IC50 2.0 nM 10.1016/j.ejmech.2019.04.030
Homo sapiens Type-1 angiotensin II receptor IC50 3.0 nM 10.1016/j.bmcl.2009.12.107
Homo sapiens Type-1 angiotensin II receptor IC50 150.0 nM 10.1016/j.bmc.2012.05.056
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) 94.01 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) 95.84 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) 100.37 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Inhib (Mean) 103.06 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor %Max (Mean) -3.573 % 10.6019/CHEMBL5209801
Homo sapiens Type-1 angiotensin II receptor pKa 4.5 None 10.1021/jm049024x
Homo sapiens Type-1 angiotensin II receptor Relative binding affinity 10.0 None 10.1021/jm0204237
Homo sapiens Tyrosine-protein kinase ABL Delta TM -0.002726 C None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18356.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 nM None
Homo sapiens U2OS Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens U2OS Growth Rate 1.0 None 10.6019/CHEMBL4689842
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 50118.7 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 Potency 10000.0 nM None
Homo sapiens UDP-glucuronosyltransferase 1-3 CL 0.124 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 CL 0.438 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 CL 0.439 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 CL 1.88 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 CL 3.08 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 CL 15.8 mL.min-1.g-1 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 Ratio 0.028 None 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 Ratio 0.04 None 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 Ratio 0.119 None 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 Ratio 0.142 None 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 Ratio 0.233 None 10.1124/dmd.111.043984
Homo sapiens UDP-glucuronosyltransferase 1-3 Ratio 0.284 None 10.1124/dmd.111.043984
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 10000.0 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
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 15.0 % 10.6019/CHEMBL4513141
Macaca fascicularis Brain Fu 0.013 None 10.1124/dmd.111.038778
Macaca mulatta Plasma Fu 0.008 None 10.1124/dmd.110.037457
Mus musculus 3T3-L1 Activity nan None 10.1007/s00044-008-9152-x
Mus musculus 3T3-L1 Activity nan None 10.1007/s00044-008-9153-9
Mus musculus Brain Fu 0.01 None 10.1124/dmd.111.038778
Mus musculus Indoleamine 2,3-dioxygenase 2 Inhibition 55.0 % 10.1016/j.bmcl.2012.10.010
Mus musculus Mus musculus Activity 0.6 % 10.1021/acs.jmedchem.0c00542
Mus musculus Mus musculus Activity 0.6 None 10.1021/acs.jmedchem.9b01440
Mus musculus Mus musculus Activity 2.9 None 10.1021/acs.jmedchem.9b01440
Mus musculus Mus musculus Activity 23.0 % 10.1021/acs.jmedchem.9b01440
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.0c00542
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.9b01440
Mus musculus Peroxisome proliferator-activated receptor alpha EC50 10000.0 nM 10.1016/j.bmcl.2009.12.107
Mus musculus Peroxisome proliferator-activated receptor delta EC50 10000.0 nM 10.1016/j.bmcl.2009.12.107
Mus musculus Peroxisome proliferator-activated receptor gamma Activity 45.0 % 10.1016/j.bmcl.2009.12.107
Mus musculus Peroxisome proliferator-activated receptor gamma Activity nan None 10.1016/j.bmcl.2018.12.043
Mus musculus Peroxisome proliferator-activated receptor gamma Activity nan None 10.1016/j.ejmech.2016.08.027
Mus musculus Peroxisome proliferator-activated receptor gamma EC50 4060.0 nM 10.1016/j.bmcl.2009.12.107
Mus musculus Peroxisome proliferator-activated receptor gamma FC 2.0 None 10.1016/j.ejmech.2016.08.027
Mus musculus Peroxisome proliferator-activated receptor gamma %max 21.2 % 10.1007/s00044-008-9152-x
Mus musculus Plasma Fu 0.071 None 10.1124/dmd.110.037457
Photinus pyralis Luciferin 4-monooxygenase Potency 9074.3 nM None
Photinus pyralis Luciferin 4-monooxygenase Potency 13459.1 nM None
Photobacterium phosphoreum Photobacterium phosphoreum LC50 100.0 ug.mL-1 10.1016/j.bmc.2012.05.056
Photobacterium phosphoreum Photobacterium phosphoreum LC50 100.0 ug.mL-1 10.1016/j.ejmech.2012.01.009
Plasmodium Plasmodium IC50 25.0 nM 10.1016/j.ejmech.2020.112275
Plasmodium berghei Plasmodium berghei IC50 25.0 nM 10.1073/pnas.1118370109
Plasmodium falciparum Plasmodium falciparum IC50 1612.0 nM 10.1128/aac.00431-10
Plasmodium falciparum Plasmodium falciparum IC50 5000.0 nM 10.1073/pnas.1118370109
Plasmodium falciparum Plasmodium falciparum Potency 1510.1 nM None
Plasmodium falciparum Plasmodium falciparum Potency 3793.3 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 38.9 % 10.6019/CHEMBL4513141
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Brain Fu 0.013 None 10.1124/dmd.111.038778
Rattus norvegicus Brain Fu 0.017 None 10.1124/dmd.111.038778
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Liver IC50 70.5 nM 10.1002/hep.27206
Rattus norvegicus Peripheral myelin protein 22 Potency 28695.4 nM None
Rattus norvegicus Plasma Fu 0.004 None 10.1021/jm901371v
Rattus norvegicus Plasma Fu 0.007 None 10.1124/dmd.110.037457
Rattus norvegicus Rattus norvegicus Activity 13.2 ug ml-1 10.1021/jm200409s
Rattus norvegicus Rattus norvegicus Activity 157.0 g 10.1021/jm200409s
Rattus norvegicus Rattus norvegicus Activity 510.0 mg/dl 10.1021/jm200409s
Rattus norvegicus Rattus norvegicus Activity 935.0 mg/dl 10.1021/jm200409s
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2016.03.021
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm200409s
Rattus norvegicus Rattus norvegicus MABP 42.0 mmHg 10.1021/jm00077a007
Rattus norvegicus Rattus norvegicus MABP 68.0 mmHg 10.1021/jm00077a007
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 79432.8 nM None
Rattus norvegicus Type-1A angiotensin II receptor Ki 0.23 nM 10.1007/s00044-008-9153-9
Rattus norvegicus Type-1A angiotensin II receptor Ki 0.23 nM 10.1021/jm901272d
Rattus norvegicus Type-1A angiotensin II receptor Ki nan None 10.1007/s00044-008-9152-x
Rattus norvegicus Type-1B angiotensin II receptor IC50 3.0 nM 10.1021/jm00077a007
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 15.51 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1182 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 0.0 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 1.27 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.7519 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 33.03 % 10.6019/CHEMBL4513141
None ADMET Activity 9.0 % 10.1021/acs.jmedchem.0c00542
None ADMET Activity nan None 10.1021/acs.jmedchem.0c00542
None ADMET Biotransformation nan None 10.1038/s41586-019-1291-3
None ADMET CL 3.0 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET CL 3.98 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 4.3 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 8.4 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 9.2 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 9.72 mL.min-1.g-1 10.1124/dmd.111.043984
None ADMET CL 10.2 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 20.0 mL.min-1.g-1 10.1124/dmd.112.045476
None ADMET CL 21.3 mL.min-1.g-1 10.1124/dmd.111.043984
None ADMET CL 21.7 mL.min-1.g-1 10.1124/dmd.112.045476
None ADMET CL 34.3 mL.min-1.g-1 10.1124/dmd.111.043984
None ADMET CL 39.0 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 91.4 mL.min-1.g-1 10.1124/dmd.111.043984
None ADMET CL nan None 10.1124/dmd.112.045476
None ADMET CL free nan None 10.1124/dmd.112.045476
None ADMET CL_renal 5.0 ml s-1 10.1021/jm0204237
None ADMET CLtotal 19.0 ml s-1 10.1021/jm0204237
None ADMET F 43.0 % 10.1021/jm0204237
None ADMET F 58.0 % 10.1021/jm049024x
None ADMET Fm 0.118 None 10.1124/dmd.110.037457
None ADMET Fm 0.396 None 10.1124/dmd.110.037457
None ADMET Fm 0.47 None 10.1124/dmd.110.037457
None ADMET Fm 0.99 None 10.1124/dmd.110.037457
None ADMET Fu 6e-05 None 10.1021/acs.jmedchem.0c01033
None ADMET Fu 0.000125 None 10.1021/acs.jmedchem.0c01033
None ADMET Fu 0.008 None 10.1124/dmd.111.038778
None ADMET Fu 0.48 None 10.1124/dmd.111.043984
None ADMET Modification of adsorbed drug 16.0 % 10.1021/jm049024x
None ADMET MRT 11.0 hr 10.1124/dmd.108.020479
None ADMET Papp 12.0 10^-6 cm/s 10.1021/acs.jmedchem.0c01033
None ADMET pKa 4.5 None 10.1021/jm0204237
None ADMET PPB 98.25 % 10.6019/CHEMBL3301361
None ADMET PPB 99.23 % 10.6019/CHEMBL3301361
None ADMET PPB 99.62 % 10.6019/CHEMBL3301361
None ADMET Ratio 0.61 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 0.65 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 1.6 None 10.1124/dmd.111.043984
None ADMET Ratio IC50 10.0 None 10.1124/dmd.112.048264
None ADMET T1/2 20.0 hr 10.1021/jm0204237
None ADMET T1/2 20.0 hr 10.1124/dmd.108.020479
None ADMET T1/2 24.0 hr 10.1021/jm049024x
None ADMET Vd 4.54 L.kg-1 10.1021/jm049024x
None ADMET Vdss 5.3 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 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 1.0 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 1.0 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 Molecular identity unknown Fu 0.005 None 10.1124/dmd.111.043984
None NON-PROTEIN TARGET Fu 0.004 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.014 None 10.1124/dmd.111.038778
None NON-PROTEIN TARGET Fu 0.42 None 10.1021/jm401963n
None NON-PROTEIN TARGET Fu 0.48 None 10.1124/dmd.111.043984
None NON-PROTEIN TARGET Fu 0.92 None 10.1124/dmd.112.045476
None NON-PROTEIN TARGET Fu nan None 10.1124/dmd.112.045476
None NON-PROTEIN TARGET GI nan None 10.1016/j.ejmech.2016.08.027
None NON-PROTEIN TARGET Potency 1.9 nM None
None NON-PROTEIN TARGET Potency 840.7 nM None
None NON-PROTEIN TARGET Potency 943.3 nM None
None No relevant target LogD 2.35 None 10.1021/acs.jmedchem.2c01079
None No relevant target LogD 2.4 None 10.1021/acs.jmedchem.0c01033
None No relevant target LogD7.4 2.21 None 10.6019/CHEMBL3301361
None No relevant target -log(solubility) 4.39 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 4.41 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 4.53 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 5.11 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 5.19 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 5.41 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 5.64 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 5.71 None 10.1016/j.bmcl.2015.02.013
None No relevant target Papp 30.0 ucm/s 10.1124/dmd.112.045476
None No relevant target pKa 3.2 None 10.1021/acs.jmedchem.0c01033
None No relevant target pKa 3.6 None 10.1021/acs.jmedchem.2c01079
None No relevant target pKa 4.2 None 10.1021/acs.jmedchem.0c01033
None Nucleic Acid Ratio 0.67 None 10.1124/dmd.112.045476
None Nucleic Acid Ratio 1.24 None 10.1124/dmd.111.043984
None Nucleic Acid Rblood_plasma 0.54 None 10.1124/dmd.110.037457
None Nucleic Acid Rblood_plasma 1.16 None 10.1124/dmd.110.037457
None Nucleic Acid Rblood_plasma 1.18 None 10.1124/dmd.110.037457
None Nucleic Acid Rblood_plasma 1.24 None 10.1124/dmd.110.037457
None Nucleic Acid Rblood_plasma 1.25 None 10.1124/dmd.110.037457
None Unchecked Ac50 2.512 uM None
None Unchecked Ac50 2.818 uM None
None Unchecked Ac50 3.162 uM None
None Unchecked AC50 2511.9 nM None
None Unchecked AC50 2818.4 nM None
None Unchecked AC50 3162.3 nM None
None Unchecked Activity 48.0 % 10.1021/acs.jmedchem.0c00262
None Unchecked Activity 63.0 % 10.1016/j.ejmech.2020.112258
None Unchecked Activity 70.0 % 10.1016/j.bmc.2010.06.102
None Unchecked Activity nan None 10.1016/j.ejmech.2016.03.021
None Unchecked Activity nan None 10.1016/j.ejmech.2020.112258
None Unchecked EC50 4700.0 nM 10.1021/acsmedchemlett.2c00511
None Unchecked IC50 3.8 nM 10.1016/j.ejmech.2016.03.021
None Unchecked IC50 13700.0 nM 10.1021/acs.jmedchem.2c01079
None Unchecked IC50 72500.0 nM None
None Unchecked IC50 80000.0 nM None
None Unchecked Inhibition 54.0 % 10.1016/j.ejmech.2020.112258
None Unchecked Inhibition 56.0 % 10.1016/j.ejmech.2020.112258
None Unchecked Ki 2.75 nM 10.1016/j.ejmech.2016.03.021
None Unchecked Ki 3.7 nM 10.1016/j.bmc.2010.10.043
None Unchecked Potency 4.2 nM None
None Unchecked Potency 1258.9 nM None
None Unchecked Potency 16626.1 nM None
None Unchecked Potency 20931.0 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 26350.6 nM None
None Unchecked Potency 31622.8 nM None
None Unchecked Potency 36125.4 nM None
None Unchecked Potency 37221.2 nM None
None Unchecked Potency 46858.7 nM None
None Unchecked Ratio 0.002 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.004 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.009 None 10.1093/toxsci/kft176

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT009610 CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 enzymemap_34807