Compound Detail
CHEMBL4796974
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Basic Information
| ChEMBL ID | CHEMBL4796974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQKVLCOTFDSXBV-MDZDMXLPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
309.3
MW (Da)
2.67
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.51 | 6.51 | 308.0 | 1 |
| Aldo-keto reductase family 1 member B7 CHEMBL3421523 | IC50 | 5.55 | 5.55 | 2812.0 | 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 | = | 308.0 | nM | 6.51 | Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated f... | 33069078 |
| Aldo-keto reductase family 1 member B7 | IC50 | = | 2812.0 | nM | 5.55 | Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubat... | 33069078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33069078 | 10.1016/j.bmc.2020.115699 | No relevant target | 5 |
| 33069078 | 10.1016/j.bmc.2020.115699 | Unchecked | 1 |
| 33069078 | 10.1016/j.bmc.2020.115699 | Aldo-keto reductase family 1 member B7 | 1 |
| 33069078 | 10.1016/j.bmc.2020.115699 | Aldo-keto reductase family 1 member B1 | 1 |
| 33069078 | 10.1016/j.bmc.2020.115699 | Brain | 1 |
Data from ChEMBL 36 via Core Engine