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Compound Detail

CHEMBL3094374

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COCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094374
Phase Preclinical
Structure Type MOL
InChI Key XNIYLIPFJPHQSS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
3.84
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F6NO4S
MW 457.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 3000.0 nM 5.52 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