Compound Detail
CHEMBL43859
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C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC(NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL43859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHAJRMCKQHEAEI-HWPSEAJDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.1
MW (Da)
0.34
ALogP
8
HBA
6
HBD
208.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 26.0 | nM | 7.58 | In vitro inhibition of Angiotensin I converting enzyme in rabbit lung | 2160536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2160536 | 10.1021/jm00168a013 | Angiotensin-converting enzyme | 7 |
| 2160536 | 10.1021/jm00168a013 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine