Compound Detail
CHEMBL335416
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CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL335416 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VQUSCFQMVXTWKF-QJJBCJIQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
1.37
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 120.0 | nM | 6.92 | The compound was tested for binding inhibitory activity against Endothelin A rec... | 7473559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473559 | 10.1021/jm00021a021 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine