Compound Detail
CHEMBL457815
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COc1cc(O)c2c(=O)c(OS(=O)(=O)[O-])c(-c3ccc(O)c(OC)c3)oc2c1.[K+]
Basic Information
| ChEMBL ID | CHEMBL457815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWDSUGYPMHGYRB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207924 |
| Active Moiety | CHEMBL1207924 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.07
ALogP
9
HBA
3
HBD
152.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL4559 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.36 | 4.36 | 43500.0 | 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 | = | 30100.0 | nM | 4.52 | Inhibition of pig lens aldose reductase by spectrophotometry | 8699190 |
| Unchecked | IC50 | = | 43500.0 | nM | 4.36 | Inhibition of pig kidney aldehyde 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