Compound Detail
CHEMBL458568
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Basic Information
| ChEMBL ID | CHEMBL458568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAWFBTGILXVPSB-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
2.47
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member A1 CHEMBL3871 | IC50 | 4.71 | 4.71 | 19600.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.48 | 4.48 | 32900.0 | 2 |
| No relevant target CHEMBL2362975 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.02 | 4.02 | 95900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member A1 | IC50 | = | 19600.0 | nM | 4.71 | Inhibition of Fischer-344 rat kidney AK1A1 | 20936791 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 32900.0 | nM | 4.48 | Inhibition of aldose reductase in rat lenses | 18267362 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 32900.0 | nM | 4.48 | Inhibition of Fischer-344 rat lens ALR2 by least-square analysis | 20936791 |
| No relevant target | IC50 | = | 49000.0 | nM | 4.31 | DPPH radical scavenging activity | 18267362 |
| Radical scavenging activity | IC50 | = | 49000.0 | nM | 4.31 | Antioxidant activity assessed as DPPH radical scavenging activity after 270 mins... | 20936791 |
| NON-PROTEIN TARGET | IC50 | = | 95900.0 | nM | 4.02 | Antioxidant activity assessed as inhibition of DOPC liposomes | 18267362 |
| NON-PROTEIN TARGET | IC50 | = | 95900.0 | nM | 4.02 | Antioxidant activity in L-alpha-phosphatidylcholine dioleoyl liposome assessed a... | 20936791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18267362 | 10.1016/j.bmc.2008.01.042 | Jejunum | 3 |
| 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 | Unchecked | 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 |
| 18267362 | 10.1016/j.bmc.2008.01.042 | No relevant target | 1 |
| 18267362 | 10.1016/j.bmc.2008.01.042 | NON-PROTEIN TARGET | 1 |
| 20936791 | 10.1021/jm101008m | No relevant target | 1 |
| 20936791 | 10.1021/jm101008m | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine