Compound Detail
CHEMBL358338
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CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL358338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPRRVNBFLHYEOF-GSDHBNRESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.85
ALogP
5
HBA
5
HBD
115.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | IC50 | 7.55 | 7.55 | 28.0 | 2 |
| Angiotensin-converting enzyme CHEMBL2096989 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 28.0 | nM | 7.55 | Evaluation of in vitro inhibitory activity against Neutral endopeptidase | 8544178 |
| Neprilysin | IC50 | = | 28.0 | nM | 7.55 | Inhibition of neutral endopeptidase (NEP) 24.11 | - |
| Angiotensin-converting enzyme | IC50 | = | 62.0 | nM | 7.21 | Evaluation of in vitro inhibitory activity against Angiotensin I converting enzy... | 8544178 |
| Angiotensin-converting enzyme | IC50 | = | 62.0 | nM | 7.21 | Inhibition of angiotensin converting enzyme (ACE) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00105-3 | Rattus norvegicus | 2 |
| 8544178 | 10.1021/jm00026a009 | Angiotensin-converting enzyme | 1 |
| 8544178 | 10.1021/jm00026a009 | Neprilysin | 1 |
| - | 10.1016/0960-894X(95)00105-3 | Angiotensin-converting enzyme | 1 |
| - | 10.1016/0960-894X(95)00105-3 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine