Compound Detail
CHEMBL315780
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1csc2ccccc12)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL315780 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PGHGRJJXBOQOPS-PKJZTKIMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
851.0
MW (Da)
3.44
ALogP
9
HBA
8
HBD
249.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor CHEMBL2111453 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor | IC50 | = | 3800.0 | nM | 5.42 | Binding affinity against Endothelin receptor from rat heart ventricle | 8410970 |
| Endothelin receptor type B | IC50 | = | 9800.0 | nM | 5.01 | Effective concentration against Endothelin B receptor from rat cerebellum | 8410970 |
| Endothelin-1 receptor | IC50 | = | 14000.0 | nM | 4.85 | Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... | 8410970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin-1 receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor type B | 1 |
| 8410970 | 10.1021/jm00070a001 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine