Compound Detail
CHEMBL2304016
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CC(C)[C@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2304016 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KUGRNFHLGVKKNX-OJKLRCKNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
645.2
MW (Da)
1.48
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 27.0 | nM | 7.57 | Binding affinity towards endothelin A receptor in porcine aortic smooth muscle m... | 8691426 |
| Endothelin receptor type B | IC50 | = | 53.0 | nM | 7.28 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691426 | 10.1021/jm9600914 | Endothelin-1 receptor | 1 |
| 8691426 | 10.1021/jm9600914 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine