Compound Detail
CHEMBL269108
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COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)Cc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL269108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPPFTTIHCGSDAS-MXSCXNJPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.92
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 6.11 | 6.11 | 769.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 769.0 | nM | 6.11 | Inhibitory activity against the Endothelin A receptor of rat MMQ cells | 8676339 |
| Endothelin receptor type B | IC50 | = | 1680.0 | nM | 5.78 | Inhibitory activity measured against Endothelin B receptor binding to porcine ce... | 8676339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676339 | 10.1021/jm9505369 | Endothelin-1 receptor | 1 |
| 8676339 | 10.1021/jm9505369 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine