Compound Detail
CHEMBL175616
BOSENTAN SODIUM Enter ChEMBL ID:
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COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[Na+]
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
4.20
ALogP
10
HBA
2
HBD
145.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Ki 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.12 | 8.12 | 7.5 | 2 |
| Endothelin-1 receptor CHEMBL252 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.4 | nM | 8.85 | In vitro for specific binding of [125I]ET1 to A10 cell expressed in endothelin A... | 11585441 |
| Endothelin-1 receptor | IC50 | = | 7.5 | nM | 8.12 | Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic ... | 11585442 |
| Endothelin-1 receptor | IC50 | = | 7.5 | nM | 8.12 | In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aor... | 11585441 |
| Endothelin-1 receptor | Ki | = | 81.0 | nM | 7.09 | Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expre... | 11585442 |
| Endothelin receptor type B | Ki | = | 140.0 | nM | 6.85 | Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed o... | 11585442 |
| Endothelin receptor type B | IC50 | = | 310.0 | nM | 6.51 | Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which exp... | 11585441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585442 | 10.1021/jm000538f | Endothelin-1 receptor | 2 |
| 11585441 | 10.1021/jm0102304 | Endothelin-1 receptor | 2 |
| 11585442 | 10.1021/jm000538f | Endothelin receptor type B | 1 |
| 11585441 | 10.1021/jm0102304 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine