Compound Detail
CHEMBL10832
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COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL10832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBMKXSULFVLRQS-RKEQJQHUSA-M |
| Parent Compound | CHEMBL1204670 |
| Active Moiety | CHEMBL1204670 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
4.41
ALogP
8
HBA
1
HBD
109.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid ... | 9089328 |
| Endothelin receptor type B | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid ... | 9089328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089328 | 10.1021/jm9606507 | Endothelin-1 receptor | 2 |
| 9089328 | 10.1021/jm9606507 | Endothelin receptor type B | 2 |
| 9089328 | 10.1021/jm9606507 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine