Compound Detail
CHEMBL399598
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Basic Information
| ChEMBL ID | CHEMBL399598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCAGEXZTORJQDZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
414.3
MW (Da)
3.25
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.96 | 7.96 | 11.0 | 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 | = | 11.0 | nM | 7.96 | Inhibition of aldose reductase | 17870536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17870536 | 10.1016/j.bmc.2007.08.019 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine