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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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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
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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]