Compound Detail
CHEMBL4566195
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Basic Information
| ChEMBL ID | CHEMBL4566195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNKNHCZDGODTSN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
302.2
MW (Da)
-0.08
ALogP
7
HBA
2
HBD
127.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.92 | 6.775 | 120.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20200.0 | 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 | = | 120.0 | nM | 6.92 | Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate incubated for ... | 31820975 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate incubated for ... | 31820975 |
| Unchecked | IC50 | = | 20200.0 | nM | 4.7 | Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate incubated ... | 31820975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31820975 | 10.1021/acs.jmedchem.9b01747 | Unchecked | 3 |
| 31820975 | 10.1021/acs.jmedchem.9b01747 | Aldo-keto reductase family 1 member B1 | 2 |
Data from ChEMBL 36 via Core Engine