Compound Detail
CHEMBL283315
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CC(c1ccccc1)[C@H](S)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL283315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKQSSOWYIDRAAP-ZWBPCXSVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
2.70
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL2625 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Neprilysin CHEMBL3768 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 110.0 | nM | 6.96 | Inhibitory activity against angiotensin I converting enzyme | 8632427 |
| Neprilysin | IC50 | = | 180.0 | nM | 6.75 | 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