Compound Detail
CHEMBL40681
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Basic Information
| ChEMBL ID | CHEMBL40681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKTAJSKFEQWPKA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
1.20
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.46 | 5.46 | 3500.0 | 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 | = | 3500.0 | nM | 5.46 | Inhibition of rat aldose reductase enzyme. | 3114491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3114491 | 10.1021/jm00392a012 | Aldo-keto reductase family 1 member B1 | 2 |
Data from ChEMBL 36 via Core Engine