Compound Detail
CHEMBL424227
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CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL424227 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XPWGEIGKKBITIR-IEVKGZDRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
836.0
MW (Da)
3.01
ALogP
7
HBA
8
HBD
227.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 150.0 | nM | 6.82 | Inhibition of endothelin (ET-A) binding to porcine heart membranes | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00349-X | Endothelin-1 receptor | 2 |
Data from ChEMBL 36 via Core Engine