Compound Detail
CHEMBL3094366
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N#Cc1cccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3094366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMDJVYRZNMQKFS-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
4.63
ALogP
4
HBA
1
HBD
81.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 100.0 | nM | 7.0 | Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... | 24239186 |
| Nuclear receptor ROR-gamma | IC50 | = | 190.0 | nM | 6.72 | Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... | 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