Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3094369

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=S(=O)(c1ccc(F)cc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094369
Phase Preclinical
Structure Type MOL
InChI Key XCJCRDUPVLFMDD-UHFFFAOYSA-N
8
Targets
19
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

499.3
MW (Da)
4.90
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.60
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 C17H11F10NO3S
MW 499.33
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

EC50 17 meas. best 7.72
IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 7.72 7.385 19.0 4
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.47 7.47 34.0 2
PBMC
CHEMBL613107
 EC50 6.88 6.88 132.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.72 6.715 190.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.42 6.415 385.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.14 6.14 719.0 2
Bile acid receptor
CHEMBL2047
 EC50 6.0 6.0 1000.0 2
Nuclear receptor ROR-beta
CHEMBL3091268
 EC50 5.22 5.22 6000.0 2
Nuclear receptor ROR-alpha
CHEMBL5868
 EC50 5.22 5.22 6000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma EC50 = 19.0 nM 7.72 Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in ... 24502334
Nuclear receptor ROR-gamma EC50 = 19.0 nM 7.72 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 24239186
Nuclear receptor ROR-gamma IC50 = 34.0 nM 7.47 Binding affinity to RORgamma (unknown origin) 24502334
Nuclear receptor ROR-gamma IC50 = 34.0 nM 7.47 Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... 24239186
Nuclear receptor ROR-gamma EC50 = 89.0 nM 7.05 Agonist activity at RoRc (unknown origin) expressed in HEK293 cells assessed as ... 24502334
Nuclear receptor ROR-gamma EC50 = 89.0 nM 7.05 Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells ass... 24239186
PBMC EC50 = 132.0 nM 6.88 Antiinflammatory activity in human PBMC assessed as inhibition of IL-17 producti... 24239186
Nuclear receptor subfamily 1 group I member 2 EC50 = 190.0 nM 6.72 Agonist activity at PXR (unknown origin) expressed in HEK293 cells assessed as t... 24502334
Nuclear receptor subfamily 1 group I member 2 EC50 = 194.0 nM 6.71 Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as ... 24239186
Oxysterols receptor LXR-beta EC50 = 385.0 nM 6.42 Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed... 24239186
Oxysterols receptor LXR-beta EC50 = 390.0 nM 6.41 Agonist activity at LXRbeta (unknown origin) expressed in HEK293 cells assessed ... 24502334
Oxysterols receptor LXR-alpha EC50 = 719.0 nM 6.14 Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assesse... 24239186
Oxysterols receptor LXR-alpha EC50 = 720.0 nM 6.14 Agonist activity at LXRalpha (unknown origin) expressed in HEK293 cells assessed... 24502334
Bile acid receptor EC50 = 1000.0 nM 6.0 Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as ... 24239186
Bile acid receptor EC50 = 1000.0 nM 6.0 Agonist activity at FXR (unknown origin) expressed in HEK293 cells assessed as t... 24502334
Nuclear receptor ROR-alpha EC50 = 6000.0 nM 5.22 Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells ass... 24239186
Nuclear receptor ROR-beta EC50 = 6000.0 nM 5.22 Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells ass... 24239186
Nuclear receptor ROR-alpha EC50 = 6000.0 nM 5.22 Agonist activity at RoRa (unknown origin) expressed in HEK293 cells assessed as ... 24502334
Nuclear receptor ROR-beta EC50 = 6000.0 nM 5.22 Agonist activity at RoRb (unknown origin) expressed in HEK293 cells assessed as ... 24502334

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
24502334 10.1021/jm401901d Nuclear receptor ROR-gamma 3
24239186 10.1016/j.bmcl.2013.10.054 Unchecked 2
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 Oxysterols receptor LXR-alpha 2
24239186 10.1016/j.bmcl.2013.10.054 Bile acid receptor 2
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
24502334 10.1021/jm401901d Nuclear receptor subfamily 1 group I member 2 1
24502334 10.1021/jm401901d Oxysterols receptor LXR-beta 1
24502334 10.1021/jm401901d Oxysterols receptor LXR-alpha 1
24502334 10.1021/jm401901d Bile acid receptor 1
24502334 10.1021/jm401901d Nuclear receptor ROR-alpha 1
24502334 10.1021/jm401901d Nuclear receptor ROR-beta 1

Data from ChEMBL 36 via Core Engine