Compound Detail
CHEMBL4068704
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Basic Information
| ChEMBL ID | CHEMBL4068704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHBFRXWQXCNSTM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
359.3
MW (Da)
3.14
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B10 | IC50 | = | 7.8 | nM | 8.11 | Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate | 28976752 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate | 28976752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28976752 | 10.1021/acs.jmedchem.7b00830 | Aldo-keto reductase family 1 member B10 | 1 |
| 28976752 | 10.1021/acs.jmedchem.7b00830 | Aldo-keto reductase family 1 member B1 | 1 |
| 28976752 | 10.1021/acs.jmedchem.7b00830 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine