Compound Detail
CHEMBL5075686
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Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CN[C@@H](CCc2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5075686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVLQTFUZRYRSBE-HBMCJLEFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
2.79
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 6.36 | 5.915 | 440.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 440.0 | nM | 6.36 | Inhibition of recombinant human ACE C-domain expressed in CHO cells using Cbz-Ph... | 35113565 |
| Angiotensin-converting enzyme | Ki | = | 3400.0 | nM | 5.47 | Inhibition of recombinant human ACE N-domain expressed in CHO cells using Cbz-Ph... | 35113565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35113565 | 10.1021/acs.jmedchem.1c01924 | Angiotensin-converting enzyme | 2 |
| 35113565 | 10.1021/acs.jmedchem.1c01924 | Unchecked | 1 |
| 35113565 | 10.1021/acs.jmedchem.1c01924 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine