Compound Detail
CHEMBL2079671
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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2079671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXFJYXUZANRPDJ-WGNBPIHKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
2.77
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 100.0 | nM | 7.0 | In vitro inhibitory activity against Angiotensin I converting enzyme from unpuri... | 2993618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2993618 | 10.1021/jm00147a030 | Angiotensin-converting enzyme | 1 |
| 2993618 | 10.1021/jm00147a030 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine