Compound Detail
CHEMBL149442
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CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1[C@@H](CC)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL149442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTMSLEKTZMJBSV-VJANTYMQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
3.06
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 25.0 | nM | 7.6 | In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung... | 8558518 |
| Neprilysin | IC50 | = | 86.0 | nM | 7.07 | In vitro inhibition of purified rat kidney Neutral endopeptidase. | 8558518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558518 | 10.1021/jm950677a | Neprilysin | 1 |
| 8558518 | 10.1021/jm950677a | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine