Compound Detail
CHEMBL5400944
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Basic Information
| ChEMBL ID | CHEMBL5400944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKJADKNOKSKGAT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
1.35
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member A1 CHEMBL2246 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member A1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in... | 37027003 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Esche... | 37027003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37027003 | 10.1021/acs.jmedchem.2c02089 | Unchecked | 1 |
| 37027003 | 10.1021/acs.jmedchem.2c02089 | Aldo-keto reductase family 1 member B1 | 1 |
| 37027003 | 10.1021/acs.jmedchem.2c02089 | Aldo-keto reductase family 1 member A1 | 1 |
Data from ChEMBL 36 via Core Engine