Compound Detail
CHEMBL281442
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Basic Information
| ChEMBL ID | CHEMBL281442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBKGKRSEMOYUPU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
2.85
ALogP
3
HBA
1
HBD
81.4
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.34 | 6.265 | 460.0 | 2 |
| Aldo-keto reductase family 1 member A1 CHEMBL3871 | IC50 | 5.45 | 5.45 | 3570.0 | 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 | = | 460.0 | nM | 6.34 | In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extra... | 12672241 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 640.0 | nM | 6.19 | In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extra... | 12672241 |
| Aldo-keto reductase family 1 member A1 | IC50 | = | 3570.0 | nM | 5.45 | In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney... | 12672241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672241 | 10.1021/jm030762f | Aldo-keto reductase family 1 member B1 | 2 |
| 12672241 | 10.1021/jm030762f | Aldo-keto reductase family 1 member A1 | 1 |
| 12672241 | 10.1021/jm030762f | Sorbitol dehydrogenase | 1 |
| 12672241 | 10.1021/jm030762f | Glutathione reductase | 1 |
Data from ChEMBL 36 via Core Engine