Compound Detail
CHEMBL29031
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Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL29031 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YQSVZJGTHYNHTL-PMACEKPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
1.08
ALogP
5
HBA
3
HBD
132.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 67000.0 | nM | 4.17 | Compound is evaluated for the inhibition of porcine plasma Angiotensin I convert... | 6256550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6256550 | 10.1021/jm00186a020 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine