Compound Detail
CHEMBL458251
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(-c2oc3cc(OS(=O)(=O)[O-])cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.[K+]
Basic Information
| ChEMBL ID | CHEMBL458251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZVNKXUDVLCTKI-BJSUJVQDSA-M |
| Parent Compound | CHEMBL1207926 |
| Active Moiety | CHEMBL1207926 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.5
MW (Da)
-0.76
ALogP
14
HBA
7
HBD
242.9
PSA (Ų)
0.18
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL4559 | IC50 | 5.3 | 5.3 | 5000.0 | 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 | = | 5000.0 | nM | 5.3 | Inhibition of pig lens aldose reductase by spectrophotometry | 8699190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8699190 | 10.1021/np9601622 | Unchecked | 2 |
| 8699190 | 10.1021/np9601622 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine