Compound Detail
CHEMBL38537
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COc1ccc([C@H]2c3ccccc3[C@@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL38537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDRPQGXYQQITQV-YTFSRNRJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
4.40
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 6.12 | 6.12 | 757.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 43.0 | nM | 7.37 | Inhibition of [125I]ET1 binding to cloned human ET-A receptor | 8201588 |
| Endothelin receptor type B | Ki | = | 757.0 | nM | 6.12 | Inhibition of [125I]ET1 binding to cloned human ET-B receptor | 8201588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8201588 | 10.1021/jm00037a003 | Endothelin receptor type B | 2 |
| 8201588 | 10.1021/jm00037a003 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine