Compound Detail
CHEMBL457486
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Basic Information
| ChEMBL ID | CHEMBL457486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAUVOCPAFUJJNQ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
330.3
MW (Da)
2.38
ALogP
5
HBA
2
HBD
109.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.35 | 4.35 | 44400.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.34 | 4.34 | 45700.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.26 | 4.26 | 54800.0 | 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 | = | 44400.0 | nM | 4.35 | Inhibition of aldose reductase in rat lenses | 18267362 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 44400.0 | nM | 4.35 | Inhibition of Fischer-344 rat lens ALR2 by least-square analysis | 20936791 |
| NON-PROTEIN TARGET | IC50 | = | 45700.0 | nM | 4.34 | Antioxidant activity in L-alpha-phosphatidylcholine dioleoyl liposome assessed a... | 20936791 |
| Radical scavenging activity | IC50 | = | 54800.0 | nM | 4.26 | Antioxidant activity assessed as DPPH radical scavenging activity after 270 mins... | 20936791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20936791 | 10.1021/jm101008m | Aldo-keto reductase family 1 member B1 | 2 |
| 20936791 | 10.1021/jm101008m | Aldo-keto reductase family 1 member A1 | 2 |
| 20936791 | 10.1021/jm101008m | Radical scavenging activity | 2 |
| 18267362 | 10.1016/j.bmc.2008.01.042 | Aldo-keto reductase family 1 member B1 | 1 |
| 20936791 | 10.1021/jm101008m | Unchecked | 1 |
| 20936791 | 10.1021/jm101008m | No relevant target | 1 |
| 20936791 | 10.1021/jm101008m | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine