Compound Detail
CHEMBL2304015
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Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2304015 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DURQGRPWKJTJCL-YTFMROOWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
1.04
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.8 | nM | 8.74 | Binding affinity towards endothelin A receptor in porcine aortic smooth muscle m... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 2.9 | nM | 8.54 | Binding affinity towards Endothelin A receptor in human neuroblastoma-derived ce... | 8691426 |
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Inhibitory activity against ET 1 induced calcium increase in human Girardi heart... | 8691426 |
| Endothelin receptor type B | IC50 | = | 59.0 | nM | 7.23 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
| Endothelin receptor type B | IC50 | = | 130.0 | nM | 6.89 | Binding affinity towards Endothelin B receptor in human girardi heart cell membr... | 8691426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691426 | 10.1021/jm9600914 | Endothelin-1 receptor | 2 |
| 8691426 | 10.1021/jm9600914 | Endothelin receptor type B | 2 |
| 8691426 | 10.1021/jm9600914 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine