Compound Detail
CHEMBL110444
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Basic Information
| ChEMBL ID | CHEMBL110444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSHDUMDXSRLRBI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
1.74
ALogP
5
HBA
3
HBD
77.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.7 | 7.445 | 19.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 19.95 | nM | 7.7 | Inhibition of angiotensin I converting enzyme in silico | 9379435 |
| Angiotensin-converting enzyme | IC50 | = | 65.0 | nM | 7.19 | Inhibition of Angiotensin I converting enzyme | 2983076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379435 | 10.1021/jm970211n | Angiotensin-converting enzyme | 1 |
| 2983076 | 10.1021/jm00381a021 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine