Compound Detail
CHEMBL444802
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Basic Information
| ChEMBL ID | CHEMBL444802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMPHCYPWPATWRU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
245.3
MW (Da)
0.06
ALogP
4
HBA
2
HBD
92.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.51 | 4.51 | 31000.0 | 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 | = | 31000.0 | nM | 4.51 | Inhibitory concentration against aldose reductase obtained from rat lens | 2491890 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of aldose reductase in rat lenses | 18267362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2491890 | 10.1021/jm00121a027 | Aldo-keto reductase family 1 member B1 | 1 |
| 18267362 | 10.1016/j.bmc.2008.01.042 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine