Compound Detail
CHEMBL2172258
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Basic Information
| ChEMBL ID | CHEMBL2172258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIQMFRHXYDLILE-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
1.07
ALogP
5
HBA
3
HBD
95.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.97
IC50 2 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Ki | 6.97 | 6.335 | 107.0 | 2 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | Ki | 3.99 | 3.99 | 102800.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 3.69 | 3.69 | 205700.0 | 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 | = | 107.0 | nM | 6.97 | Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidat... | 22881866 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 213.0 | nM | 6.67 | Inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by micro... | 22881866 |
| Aldo-keto reductase family 1 member C3 | Ki | = | 2000.0 | nM | 5.7 | Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by ... | 22881866 |
| Aldo-keto reductase family 1 member C2 | Ki | = | 102800.0 | nM | 3.99 | Competitive inhibition of human recombinant AKR1C2 assessed as S-tetralol oxidat... | 22881866 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 205700.0 | nM | 3.69 | Inhibition of human recombinant AKR1C2 assessed as S-tetralol oxidation by micro... | 22881866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C3 | 3 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C2 | 3 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C1 | 2 |
| 22881866 | 10.1021/jm300841n | Unchecked | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C4 | 1 |
Data from ChEMBL 36 via Core Engine