Compound Detail
CHEMBL4445514
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O=C(Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4445514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAVSCPUQQCETPZ-FNORWQNLSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.4
MW (Da)
1.94
ALogP
8
HBA
3
HBD
138.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 7.0 | 6.02 | 100.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 6.02 | 100.0 | 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 | = | 100.0 | nM | 7.0 | Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincuba... | 30858026 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ALR2 (unknown origin) | 34998058 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 9156.0 | nM | 5.04 | Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate pre... | 30858026 |
| Unchecked | IC50 | = | 9156.0 | nM | 5.04 | Inhibition of ALR1 (unknown origin) | 34998058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30858026 | 10.1016/j.bmc.2019.03.015 | No relevant target | 4 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Unchecked | 4 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | No relevant target | 3 |
| 30858026 | 10.1016/j.bmc.2019.03.015 | Aldo-keto reductase family 1 member B1 | 2 |
| 30858026 | 10.1016/j.bmc.2019.03.015 | Brain | 2 |
| 30858026 | 10.1016/j.bmc.2019.03.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine