Compound Detail
CHEMBL21025
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CCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL21025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCUQKPJRYLTRAE-ACRUOGEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
2.72
ALogP
5
HBA
5
HBD
115.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 2.8 | nM | 8.55 | Inhibitory activity was tested against neutral endopeptidase | 8632427 |
| Angiotensin-converting enzyme | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against angiotensin I converting enzyme | 8632427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632427 | 10.1021/jm950590p | Neprilysin | 1 |
| 8632427 | 10.1021/jm950590p | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine