Compound Detail
CHEMBL296331
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CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
Basic Information
| ChEMBL ID | CHEMBL296331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRBULABTUTWKCG-SFTDATJTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.66
ALogP
5
HBA
3
HBD
111.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 540.0 | nM | 6.27 | In vitro inhibitory activity against Angiotensin I converting enzyme | 2999394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2999394 | 10.1021/jm00149a010 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine