Compound Detail
CHEMBL2172242
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Basic Information
| ChEMBL ID | CHEMBL2172242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PESOSUFSXBILOI-CXUHLZMHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
2.24
ALogP
3
HBA
2
HBD
75.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | Ki | = | 36000.0 | nM | 4.44 | Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by ... | 22881866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C3 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C2 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C1 | 1 |
Data from ChEMBL 36 via Core Engine