Compound Detail
CHEMBL479232
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C[C@H]1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL479232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXGUCUVFOIWWQJ-GPTQEAJUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
0.49
ALogP
11
HBA
7
HBD
190.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.93 | 5.93 | 1166.8 | 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 | = | 1166.81 | nM | 5.93 | Inhibition of rat lens aldose reductase | 18585047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26606246 | 10.1021/acs.jnatprod.5b00695 | NON-PROTEIN TARGET | 2 |
| 26606246 | 10.1021/acs.jnatprod.5b00695 | U2OS | 2 |
| 18585047 | 10.1016/j.bmc.2008.06.004 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine