Compound Detail
CHEMBL2041554
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Basic Information
| ChEMBL ID | CHEMBL2041554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUMRJGBEMSCDNN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
3.03
ALogP
4
HBA
3
HBD
103.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.19 | 5.19 | 6410.0 | 1 |
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.56 | 4.56 | 27700.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.54 | 4.54 | 28700.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 4.52 | 4.52 | 30500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 6410.0 | nM | 5.19 | Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member B10 | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-gl... | 22263837 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 27700.0 | nM | 4.56 | Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-gly... | 22263837 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 28700.0 | nM | 4.54 | Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 30500.0 | nM | 4.52 | Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22263837 | 10.1021/jm201547v | Unchecked | 5 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C3 | 2 |
| 22263837 | 10.1021/jm201547v | Prostaglandin G/H synthase 2 | 2 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C2 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C1 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C4 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member B1 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member B10 | 1 |
Data from ChEMBL 36 via Core Engine