Compound Detail
CHEMBL72891
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CCCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL72891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEOGPKLNXHHMSN-LQLVQKTKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
680.7
MW (Da)
5.06
ALogP
5
HBA
5
HBD
143.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL3949 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 1.9 | nM | 8.72 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
| Endothelin-1 receptor | IC50 | = | 2.4 | nM | 8.62 | 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 | 1 |
| 8691426 | 10.1021/jm9600914 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine