Compound Detail
CHEMBL4453241
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O=C(Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4453241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMUBYACEDGPCSK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.4
MW (Da)
3.05
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.47 | 4.47 | 34000.0 | 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 | = | 34000.0 | nM | 4.47 | Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincuba... | 30858026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30858026 | 10.1016/j.bmc.2019.03.015 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine