Compound Detail
CHEMBL78353
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O=C(N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O)C1CCCN1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL78353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLRKZJGFBFPUHG-LYJTUWAMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
2.38
ALogP
6
HBA
3
HBD
153.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 15.14 | nM | 7.82 | Inhibitory activity against angiotensin converting enzyme (ACE) | 8360884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360884 | 10.1021/jm00068a017 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine