Compound Detail
CHEMBL49920
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C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL49920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UACOVYDVQRXMCG-BEVDRBHNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
2.32
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 3.9 | nM | 8.41 | In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric as... | - |
| Neprilysin | IC50 | = | 3.9 | nM | 8.41 | Inhibition of neutral endopeptidase (unknown origin) | 27690430 |
| Angiotensin-converting enzyme | IC50 | = | 14.0 | nM | 7.85 | In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using H... | - |
| Angiotensin-converting enzyme | IC50 | = | 14.0 | nM | 7.85 | Inhibition of angiotensin-converting enzyme (unknown origin) | 27690430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Angiotensin-converting enzyme | 2 |
| - | 10.1016/S0960-894X(01)80371-1 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(01)80371-1 | Angiotensin-converting enzyme | 1 |
| - | 10.1016/S0960-894X(01)80371-1 | Rattus norvegicus | 1 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine