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Compound Detail

CHEMBL3234027

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CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc5cc(F)ccc5[nH]4)ccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234027
Phase Preclinical
Structure Type MOL
InChI Key SCLDISKZJONBTM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
3.92
ALogP
3
HBA
2
HBD
82.3
PSA (Ų)
0.51
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 C22H18FN3O3S
MW 423.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.71

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 5.92 5.405 1210.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 1210.0 nM 5.92 Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T ce... 24704616
Nuclear receptor ROR-gamma IC50 = 12760.0 nM 4.89 Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T c... 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