bosentan [Ligand Id: 3494] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL957 (Anhydrous bosentan, Bosentan, Bosentan anhydrous, Bosentan hydrate, Bosentan monohydrate, RO 47-0203/029, RO-47-0203-029, RO-470203029, Stayveer, Tracleer)
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  • ETA receptor/Endothelin receptor ET-A in Human [ChEMBL: CHEMBL252] [GtoPdb: 219] [UniProtKB: P25101]
  • Endothelin receptor ET-A in Pig [ChEMBL: CHEMBL4130] [UniProtKB: Q29010]
  • ETA receptor/Endothelin receptor ET-A in Rat [ChEMBL: CHEMBL4566] [GtoPdb: 219] [UniProtKB: P26684]
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  • ETB receptor/Endothelin receptor ET-B in Human [ChEMBL: CHEMBL1785] [GtoPdb: 220] [UniProtKB: P24530]
  • ETB receptor/Endothelin receptor ET-B in Rat [ChEMBL: CHEMBL4631] [GtoPdb: 220] [UniProtKB: P21451]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
ABCB11/Bile salt export pump in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6020] [GtoPdb: 778] [UniProtKB: O95342]
ChEMBL Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake B 4.42 pIC50 38100 nM IC50 Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623]
ABCB11/Bile salt export pump in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073674] [GtoPdb: 778] [UniProtKB: O70127]
ChEMBL TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicle from Bsep-expressing Sf9-cell F 4.92 pKi 12000 nM Ki Clin Pharmacol Ther (2001) 69: 223-231 [PMID:11309550]
ChEMBL Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake B 4.51 pIC50 30600 nM IC50 Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623]
Deoxyhypusine synthase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4415] [UniProtKB: P49366]
ChEMBL Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay B 4.22 pIC50 60830 nM IC50 J Med Chem (2021) 64: 13356-13372 [PMID:34473510]
ETA receptor/Endothelin receptor ET-A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL252] [GtoPdb: 219] [UniProtKB: P25101]
ChEMBL Inhibitory activity against human endothelin A receptor expressed in CHO cells B 8.1 pKi 8 nM Ki J Med Chem (2003) 46: 125-137 [PMID:12502366]
ChEMBL Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor B 8.19 pKi 6.5 nM Ki J Med Chem (1997) 40: 3217-3227 [PMID:9379441]
ChEMBL Antagonist activity at ETA receptor (unknown origin) assessed as increase in G protein-mediated vasoconstriction B 5.8 pIC50 1584.89 nM IC50 J Med Chem (2018) 61: 9841-9878 [PMID:29939744]
ChEMBL Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells B 7.1 pIC50 80 nM IC50 Bioorg Med Chem Lett (1997) 7: 2223-2228
ChEMBL Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranes B 7.1 pIC50 80 nM IC50 Bioorg Med Chem Lett (2016) 26: 3381-3394 [PMID:27321813]
ChEMBL Binding affinity to recombinant human ETA B 7.1 pIC50 80 nM IC50 J Med Chem (2020) 63: 15153-15186 [PMID:33314936]
ChEMBL Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis B 7.35 pIC50 45 nM IC50 J Med Chem (2012) 55: 7849-7861 [PMID:22862294]
ChEMBL Antagonist activity at ET-A receptor (unknown origin) B 7.35 pIC50 45 nM IC50 J Med Chem (2016) 59: 8168-8188 [PMID:27266371]
ChEMBL Displacement of 125I-ET1 from human smooth muscle ETA receptor B 7.35 pIC50 45 nM IC50 Bioorg Med Chem Lett (2016) 26: 3381-3394 [PMID:27321813]
ChEMBL In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor B 7.4 pIC50 40 nM IC50 Bioorg Med Chem Lett (2003) 13: 955-959 [PMID:12617929]
ChEMBL Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells F 8.05 pIC50 8.9 nM IC50 Bioorg Med Chem (2012) 20: 4661-4667 [PMID:22750010]
ChEMBL Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in CHOK1 cell membranes B 8.08 pIC50 8.4 nM IC50 Medchemcomm (2015) 6: 1479-1483
ChEMBL Receptor binding affinity was determined in a radioligand binding assay against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected CHO cells B 8.1 pIC50 8 nM IC50 Bioorg Med Chem Lett (1997) 7: 2223-2228
ChEMBL Binding affinity to human ETA receptor B 8.33 pIC50 4.7 nM IC50 Eur J Med Chem (2016) 121: 658-670 [PMID:27318985]
Endothelin receptor ET-A in Pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4130] [UniProtKB: Q29010]
ChEMBL In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane. B 8.12 pIC50 7.5 nM IC50 Bioorg Med Chem Lett (2002) 12: 81-84 [PMID:11738578]
ETA receptor/Endothelin receptor ET-A in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4566] [GtoPdb: 219] [UniProtKB: P26684]
ChEMBL Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings F 7.14 pKd 72.44 nM Kd Bioorg Med Chem Lett (2003) 13: 955-959 [PMID:12617929]
ChEMBL Compound was evaluated for in vitro functional inhibitory potency for prevention of ET-1 induced constriction of rat aortic rings (ETA receptors) F 7.3 pKd 50.12 nM Kd Bioorg Med Chem Lett (1997) 7: 2223-2228
ChEMBL Antagonist activity at rat aortic ring ETA receptor in presence of ET1 B 7.4 pKd 39.81 nM Kd Bioorg Med Chem Lett (2016) 26: 3381-3394 [PMID:27321813]
ChEMBL Binding affinity towards Endothelin A receptor B 8.19 pKi 6.5 nM Ki J Med Chem (2004) 47: 1969-1986 [PMID:15055997]
ChEMBL Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method B 8.33 pIC50 4.7 nM IC50 Bioorg Med Chem (2015) 23: 657-667 [PMID:25614116]
GtoPdb - - 7.2 pA2 - - - J Pharmacol Exp Ther (1994) 270: 228-35 [PMID:8035319]
ETB receptor/Endothelin receptor ET-B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1785] [GtoPdb: 220] [UniProtKB: P24530]
ChEMBL Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor B 6.47 pKi 340 nM Ki J Med Chem (1997) 40: 3217-3227 [PMID:9379441]
ChEMBL Inhibitory activity against human endothelin B receptor expressed in CHO cells B 7.1 pKi 80 nM Ki J Med Chem (2003) 46: 125-137 [PMID:12502366]
GtoPdb - - 7.1 pKi 80 nM Ki J Pharmacol Exp Ther (1994) 270: 228-35 [PMID:8035319]
ChEMBL Antagonist activity at ETB receptor (unknown origin) assessed as effect on G protein-mediated smooth muscle contraction B 6 pIC50 1000 nM IC50 J Med Chem (2018) 61: 9841-9878 [PMID:29939744]
ChEMBL In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor B 6.55 pIC50 280 nM IC50 Bioorg Med Chem Lett (2003) 13: 955-959 [PMID:12617929]
ChEMBL Antagonist activity at ET-B receptor (unknown origin) B 6.69 pIC50 202 nM IC50 J Med Chem (2016) 59: 8168-8188 [PMID:27266371]
ChEMBL Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis B 6.69 pIC50 202 nM IC50 J Med Chem (2012) 55: 7849-7861 [PMID:22862294]
ChEMBL Displacement of 125I-ET1 from human placenta ETB receptor B 6.69 pIC50 202 nM IC50 Bioorg Med Chem Lett (2016) 26: 3381-3394 [PMID:27321813]
ChEMBL Displacement of radioligand from ETB receptor in human placenta cell membranes B 6.82 pIC50 150 nM IC50 Bioorg Med Chem Lett (2016) 26: 3381-3394 [PMID:27321813]
ChEMBL Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor B 6.82 pIC50 150 nM IC50 Bioorg Med Chem Lett (1997) 7: 2223-2228
ChEMBL Binding affinity to human ETB receptor B 7.02 pIC50 95 nM IC50 Eur J Med Chem (2016) 121: 658-670 [PMID:27318985]
ETB receptor/Endothelin receptor ET-B in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4631] [GtoPdb: 220] [UniProtKB: P21451]
ChEMBL Compound was evaluated for in vitro functional inhibitory potency for prevention of sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptors) F 5.8 pKd 1584.89 nM Kd Bioorg Med Chem Lett (1997) 7: 2223-2228
ChEMBL Displacement of [125I]ET-1 from rat ETB receptor after 1 hr by Lowry method B 7.02 pIC50 95 nM IC50 Bioorg Med Chem (2015) 23: 657-667 [PMID:25614116]
GtoPdb - - 6 pA2 - - - J Pharmacol Exp Ther (1994) 270: 228-35 [PMID:8035319]

ChEMBL data shown on this page come from version 34:

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]