Compound Detail
CHEMBL396176
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Basic Information
| ChEMBL ID | CHEMBL396176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLKPSHJFPIKYCB-WZUFQYTHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
367.3
MW (Da)
1.28
ALogP
7
HBA
2
HBD
130.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Aldo-keto reductase family 1 member A1 CHEMBL4049 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of bovine aldose reductase | 17512196 |
| Aldo-keto reductase family 1 member A1 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of pig ALR1 assessed as decrease in NADPH absorbance by spectrophotom... | 20036445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17512196 | 10.1016/j.bmcl.2007.04.109 | Aldo-keto reductase family 1 member B1 | 1 |
| 20036445 | 10.1016/j.ejmech.2009.12.019 | Aldo-keto reductase family 1 member A1 | 1 |
| 20036445 | 10.1016/j.ejmech.2009.12.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine