Compound Detail
CHEMBL514558
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COc1cc2oc(-c3ccc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC
Basic Information
| ChEMBL ID | CHEMBL514558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RETJLKUBHXTIGH-PBTMSNHXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
476.4
MW (Da)
0.36
ALogP
11
HBA
5
HBD
168.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.79 | 4.79 | 16218.1 | 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 | = | 16218.1 | nM | 4.79 | Inhibition of rat lens aldose reductase | 18585047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18585047 | 10.1016/j.bmc.2008.06.004 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine