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Compound Detail

CHEMBL3094383

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NS(=O)(=O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094383
Phase Preclinical
Structure Type MOL
InChI Key MHENAGZWIDWQRK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.09
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13F3N2O4S2
MW 394.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 9000.0 nM 5.05 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 2

Data from ChEMBL 36 via Core Engine