Compound Detail
CHEMBL2115478
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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2115478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGYXZZNEBKNVOA-NDXORKPFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
2.70
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 44.0 | nM | 7.36 | Inhibition of guinea pig angiotensin I converting enzyme | 3020249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3020249 | 10.1021/jm00160a026 | Rattus norvegicus | 2 |
| 3020249 | 10.1021/jm00160a026 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine