Compound Detail
CHEMBL3094378
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O=S(=O)(c1ccccc1)N(CCC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3094378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWTYFLRUSJRXDL-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
5.15
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
IC50 1 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.29 | 6.29 | 519.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 519.0 | nM | 6.29 | Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... | 24239186 |
| Nuclear receptor ROR-gamma | EC50 | = | 4000.0 | nM | 5.4 | Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... | 24239186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24239186 | 10.1016/j.bmcl.2013.10.054 | Nuclear receptor ROR-gamma | 3 |
Data from ChEMBL 36 via Core Engine