Compound Detail
CHEMBL190931
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Basic Information
| ChEMBL ID | CHEMBL190931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYRLFBSZSQHAJQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
4.35
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Aldo-keto reductase family 1 member A1 CHEMBL2246 | IC50 | 4.92 | 4.92 | 12000.0 | 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 | = | 5.0 | nM | 8.3 | In vitro inhibition of recombinant human aldose reductase expressed in Escherich... | 15857120 |
| Aldo-keto reductase family 1 member A1 | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of recombinant human aldehyde reductase | 15857120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857120 | 10.1021/jm0492094 | Aldo-keto reductase family 1 member B1 | 1 |
| 15857120 | 10.1021/jm0492094 | Aldo-keto reductase family 1 member A1 | 1 |
Data from ChEMBL 36 via Core Engine