Compound Detail
CHEMBL349594
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O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](S)c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL349594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZHQLHZXTSWUDM-FXSPECFOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
3.86
ALogP
6
HBA
3
HBD
105.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2096989 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 6.42 | 6.42 | 385.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 183.0 | nM | 6.74 | Inhibition of angiotensin converting enzyme (ACE) | - |
| Neprilysin | IC50 | = | 385.0 | nM | 6.42 | Inhibition of neutral endopeptidase (NEP) 24.11 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 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