Compound Detail
CHEMBL80679
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Basic Information
| ChEMBL ID | CHEMBL80679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWPVKDFOUXHOKQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
186.2
MW (Da)
1.50
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 6.0 | 5.5 | 1000.0 | 2 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.54 | 4.52 | 28700.0 | 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 | = | 1000.0 | nM | 6.0 | In vitro inhibitory activity towards partially purified calf lens aldose reducta... | 3121857 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 10000.0 | nM | 5.0 | In vitro inhibition of partially purified calf lens aldose reductase; value rang... | 3121857 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 28700.0 | nM | 4.54 | Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde ... | 26331986 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 31800.0 | nM | 4.5 | Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry | 19670875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3121857 | 10.1021/jm00396a037 | Aldo-keto reductase family 1 member B1 | 2 |
| 3121857 | 10.1021/jm00396a037 | Rattus norvegicus | 1 |
| 19670875 | 10.1021/np9002004 | Aldo-keto reductase family 1 member B1 | 1 |
| 26331986 | 10.1021/acs.jnatprod.5b00469 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine