Compound Detail
CHEMBL477942
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Basic Information
| ChEMBL ID | CHEMBL477942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFTBRNWIVLIFIS-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208026 |
| Active Moiety | CHEMBL1208026 |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
3.35
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.74
Ki 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | Ki | 4.96 | 4.855 | 11000.0 | 2 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | Ki | = | 11000.0 | nM | 4.96 | Inhibition of Wistar rat lens aldose reductase 2 using NADPH as substrate | 18395454 |
| Aldo-keto reductase family 1 member B1 | Ki | = | 17900.0 | nM | 4.75 | Inhibition of Wistar rat lens aldose reductase 2 using D,L-glyceraldehyde as sub... | 18395454 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 18200.0 | nM | 4.74 | Inhibition of Wistar rat lens aldose reductase 2 | 18395454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18395454 | 10.1016/j.bmc.2008.03.039 | Aldo-keto reductase family 1 member B1 | 3 |
| 18395454 | 10.1016/j.bmc.2008.03.039 | No relevant target | 3 |
| 18395454 | 10.1016/j.bmc.2008.03.039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine