Compound Detail
CHEMBL2043312
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2043312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNQRWRWZLROIBQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
3.15
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.62 | 5.62 | 2400.0 | 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 | = | 1730.0 | nM | 5.76 | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 2400.0 | nM | 5.62 | 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