Compound Detail
CHEMBL163621
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CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL163621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDKGUBGMNJVADH-FKBYEOEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
3.41
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2096989 | IC50 | 6.5 | 6.5 | 319.0 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 319.0 | nM | 6.5 | Inhibition of angiotensin converting enzyme (ACE) | - |
| Neprilysin | IC50 | = | 500.0 | nM | 6.3 | 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