Compound Detail
CHEMBL464868
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COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL464868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXKIWCKZQFBXIR-SXFAUFNYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
0.23
ALogP
11
HBA
5
HBD
176.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.04 | 5.04 | 9020.0 | 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 | = | 9020.0 | nM | 5.04 | Inhibition of rat lens aldose reductase | 18298080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298080 | 10.1021/np070489a | Aldo-keto reductase family 1 member B1 | 1 |
| 31199638 | 10.1021/acs.jnatprod.8b00948 | Tyrosinase | 1 |
| 31199638 | 10.1021/acs.jnatprod.8b00948 | Leishmania | 1 |
| 31199638 | 10.1021/acs.jnatprod.8b00948 | Bacteria | 1 |
| 38996544 | 10.1016/j.bmc.2024.117833 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine