Compound Detail
CHEMBL499959
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COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL499959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVTVSIKZCOWXGV-HWXBTJPQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
666.6
MW (Da)
-0.81
ALogP
17
HBA
8
HBD
264.5
PSA (Ų)
0.14
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.01 | 5.01 | 9800.0 | 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 | = | 9800.0 | nM | 5.01 | Inhibition of aldose reductase in rat lens homogenates by fluorophotometer | 12193020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12193020 | 10.1021/np020058m | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine