Compound Detail
CHEMBL421280
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O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL421280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYMYOQHYWDKQLT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.7
MW (Da)
6.07
ALogP
3
HBA
1
HBD
54.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription factor Jun CHEMBL4977 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription factor Jun | IC50 | = | 600.0 | nM | 6.22 | Concentration required to inhibit activator protein-1(AP-1) mediated transcripti... | 11052805 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 800.0 | nM | 6.1 | Concentration required to inhibit nuclear factor-kappa B) mediated transcription... | 11052805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052805 | 10.1021/jm0001626 | Transcription factor Jun | 1 |
| 11052805 | 10.1021/jm0001626 | Nuclear factor NF-kappa-B complex | 1 |
| 11052805 | 10.1021/jm0001626 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine