Compound Detail
CHEMBL20053
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O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL20053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAUOYPBRKRLEND-GSDHBNRESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.55
ALogP
4
HBA
5
HBD
111.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Neprilysin CHEMBL3768 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 7.9 | nM | 8.1 | Inhibitory activity against angiotensin I converting enzyme | 8632427 |
| Neprilysin | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity was tested against neutral endopeptidase | 8632427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632427 | 10.1021/jm950590p | Neprilysin | 1 |
| 8632427 | 10.1021/jm950590p | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine