Compound Detail
CHEMBL3422332
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Basic Information
| ChEMBL ID | CHEMBL3422332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTAKWVADHPJMJG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
1.99
ALogP
7
HBA
2
HBD
110.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.49 | 6.485 | 323.6 | 2 |
| Aldo-keto reductase family 1 member B7 CHEMBL3421523 | IC50 | 4.71 | 4.71 | 19560.0 | 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 | = | 323.59 | nM | 6.49 | Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as subst... | 25695864 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as subst... | 25695864 |
| Aldo-keto reductase family 1 member B7 | IC50 | = | 19560.0 | nM | 4.71 | Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substr... | 25695864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25695864 | 10.1021/jm5015814 | Aldo-keto reductase family 1 member B1 | 2 |
| 25695864 | 10.1021/jm5015814 | Aldo-keto reductase family 1 member B7 | 1 |
Data from ChEMBL 36 via Core Engine