Compound Detail
CHEMBL33124
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C[C@H](NP(=O)([O-])Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL33124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBRSCSNWXJWTSM-HFXMYSAISA-L |
| Parent Compound | CHEMBL331466 |
| Active Moiety | CHEMBL331466 |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
1.22
ALogP
4
HBA
3
HBD
116.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 8.0 | nM | 8.1 | Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5 | 2995664 |
| Angiotensin-converting enzyme | IC50 | = | 900.0 | nM | 6.05 | Inhibitory constant was evaluated against Angiotensin I converting enzyme from r... | 2995664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2995664 | 10.1021/jm00148a008 | Angiotensin-converting enzyme | 4 |
Data from ChEMBL 36 via Core Engine