Compound Detail
CHEMBL10847
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COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1C.[Na+]
Basic Information
| ChEMBL ID | CHEMBL10847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDGWWMXMFBMDMP-RKVLWQGQSA-M |
| Parent Compound | CHEMBL1204671 |
| Active Moiety | CHEMBL1204671 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
4.73
ALogP
9
HBA
1
HBD
119.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.78 | nM | 9.11 | Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid ... | 9089328 |
| Endothelin receptor type B | IC50 | = | 68.0 | nM | 7.17 | 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 | 1 |
| 9089328 | 10.1021/jm9606507 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine