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Compound Detail

CHEMBL3234262

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CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc(C)cc(C(F)(F)F)n4)ccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234262
Phase Preclinical
Structure Type MOL
InChI Key GNUSAABXOXWQNT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
3.42
ALogP
5
HBA
1
HBD
92.3
PSA (Ų)
0.64
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 C20H17F3N4O3S
MW 450.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 6.39 5.99 410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 410.0 nM 6.39 Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T c... 24704616
Nuclear receptor ROR-gamma IC50 = 2570.0 nM 5.59 Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T ce... 24704616

Literature References

PubMed DOI Target Context # Activities
24704616 10.1016/j.ejmech.2014.03.065 Nuclear receptor ROR-gamma 4

Data from ChEMBL 36 via Core Engine