Compound Detail
CHEMBL52733
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C[C@H]1Oc2ccccc2N(CCC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL52733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRWODDRPKAWHEH-WNYOCNMUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
2.30
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Neprilysin CHEMBL1944 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 18.0 | nM | 7.75 | Tested in vitro for inhibition of Angiotensin converting enzyme (ACE) | - |
| Neprilysin | IC50 | = | 83.0 | nM | 7.08 | Tested in vitro for inhibition of neutral endopeptidase (NEP) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80372-3 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(01)80372-3 | Angiotensin-converting enzyme | 1 |
| - | 10.1016/S0960-894X(01)80372-3 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine