Compound Detail
CHEMBL2323504
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COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2323504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGBRMNUIUUJQLF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
6.08
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 5.71 | 5.71 | 1940.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.72 | 4.72 | 19250.0 | 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 | = | 1940.0 | nM | 5.71 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 19250.0 | nM | 4.72 | Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(... | 23432095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23432095 | 10.1021/jm3017656 | Unchecked | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C2 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine