Compound Detail
CHEMBL1645381
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Basic Information
| ChEMBL ID | CHEMBL1645381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXXUCYIEDLGBND-GDNBJRDFSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.60
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 9.77 | 7.38 | 0.2 | 4 |
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 7.16 | 7.16 | 70.0 | 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 | = | 0.17 | nM | 9.77 | Inhibition of aldose reductase (unknown origin) | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of bovine lens ALR2 | 21531055 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of aldose reductase (unknown origin) | 25890697 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 169.82 | nM | 6.77 | Inhibition of aldose reductase (unknown origin) | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of aldose reductase | 21129963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-007-9061-4 | Aldo-keto reductase family 1 member B1 | 2 |
| 21129963 | 10.1016/j.bmcl.2010.11.041 | Aldo-keto reductase family 1 member B1 | 1 |
| 21531055 | 10.1016/j.ejmech.2011.03.068 | Aldo-keto reductase family 1 member B1 | 1 |
| 25890697 | 10.1016/j.bmc.2015.03.071 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine