Compound Detail
CHEMBL2304017
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CSC(C)(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2304017 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZAKOLOWBBBGFHG-YHWCJKPGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
0.80
ALogP
8
HBA
6
HBD
213.6
PSA (Ų)
0.25
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 receptor type B CHEMBL3949 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 22.0 | nM | 7.66 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
| Endothelin receptor type B | IC50 | = | 29.0 | nM | 7.54 | Binding affinity towards Endothelin B receptor in human girardi heart cell membr... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 6200.0 | nM | 5.21 | Binding affinity towards Endothelin A receptor in human neuroblastoma-derived ce... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 23000.0 | nM | 4.64 | Binding affinity towards endothelin A receptor in porcine aortic smooth muscle m... | 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 |
Data from ChEMBL 36 via Core Engine