Compound Detail
CHEMBL2263318
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O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H]1O[C@H](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 | CHEMBL2263318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHBVMUCQCZEAPW-JFAIZOFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
626.5
MW (Da)
1.14
ALogP
15
HBA
9
HBD
257.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.87 | 7.87 | 13.4 | 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 | = | 13.4 | nM | 7.87 | Inhibition of aldose reductase (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-010-9412-4 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine