Compound Detail
CHEMBL8776
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COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL8776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAVWDIYWNVRBJM-YUXAGFNASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.72
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.3 | 5.3 | 5020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1080.0 | nM | 5.97 | Inhibitory activity against the Endothelin A receptor of rat MMQ cells | 8676339 |
| Endothelin receptor type B | IC50 | = | 5020.0 | nM | 5.3 | 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