Compound Detail
CHEMBL416825
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CCC(CC)OC(=O)CCC(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL416825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAVNLBBNEXPRRU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.0
MW (Da)
5.34
ALogP
7
HBA
1
HBD
111.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 6.27 | 6.27 | 540.0 | 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 | = | 540.0 | nM | 6.27 | Inhibition of Aldose reductase (AR) | 11356107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356107 | 10.1021/jm000483h | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine