Compound Detail
CHEMBL90545
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CC[C@@H](C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL90545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSDXHWOIFKMBGX-XPGWFJOJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
2.61
ALogP
4
HBA
5
HBD
136.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibitory concentration against neutral endopeptidase | - |
| Angiotensin-converting enzyme | IC50 | = | 50.0 | nM | 7.3 | In vitro inhibitory concentration against angiotensin-converting enzyme | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80703-4 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(01)80703-4 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine