Compound Detail
CHEMBL4570469
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COc1ccc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4570469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBFZTJWWUCPLBD-VQHVLOKHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
2.55
ALogP
8
HBA
1
HBD
116.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.8 | 4.585 | 15940.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 15940.0 | nM | 4.8 | Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincuba... | 30858026 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 42510.0 | nM | 4.37 | Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate pre... | 30858026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30858026 | 10.1016/j.bmc.2019.03.015 | Aldo-keto reductase family 1 member B1 | 2 |
| 30858026 | 10.1016/j.bmc.2019.03.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine