Compound Detail
CHEMBL303185
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CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL303185 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VYCMAAOURFJIHD-SIBOWDGYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
0.83
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 22.0 | nM | 7.66 | Binding affinity towards endothelin A receptor in porcine aortic smooth muscle m... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 22.0 | nM | 7.66 | Binding activity against Endothelin A receptor of Porcine aortic smooth muscle m... | 1317926 |
| Endothelin receptor type B | IC50 | = | 18000.0 | nM | 4.75 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
| Endothelin receptor type B | IC50 | = | 18000.0 | nM | 4.75 | Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes | 1317926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691426 | 10.1021/jm9600914 | Endothelin-1 receptor | 1 |
| 8691426 | 10.1021/jm9600914 | Endothelin receptor type B | 1 |
| 1317926 | 10.1021/jm00089a028 | Endothelin-1 receptor | 1 |
| 1317926 | 10.1021/jm00089a028 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine