Compound Detail
CHEMBL2041558
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Basic Information
| ChEMBL ID | CHEMBL2041558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VACMCMGAOZNHHQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
349.2
MW (Da)
5.17
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.75
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.72 | 4.72 | 19200.0 | 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 | = | 250.0 | nM | 6.6 | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 19200.0 | nM | 4.72 | Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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