Compound Detail
CHEMBL1682206
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Basic Information
| ChEMBL ID | CHEMBL1682206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAYGAWWVJQZVJA-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
3.14
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.31 | 6.31 | 490.0 | 3 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.96 | 4.9533 | 11000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of AKR1C3 by fluorimetric method | 21277203 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 490.0 | nM | 6.31 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of AKR1C2 by fluorimetric method | 21277203 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 11000.0 | nM | 4.96 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21277203 | 10.1016/j.bmcl.2011.01.010 | Aldo-keto reductase family 1 member C3 | 1 |
| 21277203 | 10.1016/j.bmcl.2011.01.010 | Aldo-keto reductase family 1 member C2 | 1 |
| 21277203 | 10.1016/j.bmcl.2011.01.010 | Unchecked | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C3 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C2 | 1 |
| 22263837 | 10.1021/jm201547v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine