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Compound Detail

CHEMBL3094367

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N#Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094367
Phase Preclinical
Structure Type MOL
InChI Key RTHMHPHETQFWGP-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
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

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11F9N2O3S
MW 506.35
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

EC50 8 meas. best 7.21
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.3 7.3 50.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 7.21 6.965 61.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.24 6.24 571.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.04 6.04 902.0 1
PBMC
CHEMBL613107
 EC50 6.0 6.0 1000.0 1
Bile acid receptor
CHEMBL2047
 EC50 5.52 5.52 3000.0 1
Nuclear receptor ROR-beta
CHEMBL3091268
 EC50 5.3 5.3 5000.0 1
Nuclear receptor ROR-alpha
CHEMBL5868
 EC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 50.0 nM 7.3 Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... 24239186
Nuclear receptor ROR-gamma EC50 = 61.0 nM 7.21 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 24239186
Nuclear receptor ROR-gamma EC50 = 192.0 nM 6.72 Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells ass... 24239186
Nuclear receptor subfamily 1 group I member 2 EC50 = 571.0 nM 6.24 Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as ... 24239186
Oxysterols receptor LXR-beta EC50 = 902.0 nM 6.04 Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed... 24239186
PBMC EC50 = 1000.0 nM 6.0 Antiinflammatory activity in human PBMC assessed as inhibition of IL-17 producti... 24239186
Bile acid receptor EC50 = 3000.0 nM 5.52 Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as ... 24239186
Nuclear receptor ROR-beta EC50 = 5000.0 nM 5.3 Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells ass... 24239186
Nuclear receptor ROR-alpha EC50 = 7000.0 nM 5.16 Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells ass... 24239186

Literature References

PubMed DOI Target Context # Activities
24239186 10.1016/j.bmcl.2013.10.054 PBMC 4
24239186 10.1016/j.bmcl.2013.10.054 Nuclear receptor ROR-gamma 4
24239186 10.1016/j.bmcl.2013.10.054 Nuclear receptor subfamily 1 group I member 2 2
24239186 10.1016/j.bmcl.2013.10.054 Oxysterols receptor LXR-beta 2
24239186 10.1016/j.bmcl.2013.10.054 Bile acid receptor 2
24239186 10.1016/j.bmcl.2013.10.054 Oxysterols receptor LXR-alpha 1
24239186 10.1016/j.bmcl.2013.10.054 Nuclear receptor ROR-alpha 1
24239186 10.1016/j.bmcl.2013.10.054 Nuclear receptor ROR-beta 1

Data from ChEMBL 36 via Core Engine