Compound Detail
CHEMBL2323481
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COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2323481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXPHIGAYXJJXNY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.9
MW (Da)
3.81
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 7.09 | 5.59 | 81.0 | 2 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | IC50 | = | 81.0 | nM | 7.09 | Inhibition Assay: Inhibitors were initially screened for an ability to block the... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 80950.0 | nM | 4.09 | Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(... | 23432095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23432095 | 10.1021/jm3017656 | Unchecked | 3 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C4 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C1 | 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