Compound Detail
CHEMBL4547451
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Basic Information
| ChEMBL ID | CHEMBL4547451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SITSNQLXXVHJOV-SOFGYWHQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.4
MW (Da)
2.25
ALogP
8
HBA
2
HBD
127.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.49 | 5.055 | 3274.0 | 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 | = | 3274.0 | nM | 5.49 | Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincuba... | 30858026 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 23890.0 | nM | 4.62 | 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 | No relevant target | 5 |
| 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 |
| 30858026 | 10.1016/j.bmc.2019.03.015 | Brain | 1 |
Data from ChEMBL 36 via Core Engine