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Compound Detail

CHEMBL2326845

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

Basic Information

ChEMBL ID CHEMBL2326845
Phase Preclinical
Structure Type MOL
InChI Key IVNRPSKTRKQRGY-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.21
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.73
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 C17H15F6NO3S
MW 427.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

EC50 12 meas. best 8.0
IC50 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 8.0 7.305 10.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 7.41 7.41 39.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 6.72 6.2375 190.0 4
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 6.61 6.61 245.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.5 6.01 320.0 2
Nuclear receptor ROR-beta
CHEMBL3091268
 EC50 5.4 5.4 4000.0 1
Nuclear receptor ROR-alpha
CHEMBL5868
 EC50 5.3 5.3 5000.0 1
Bile acid receptor
CHEMBL2047
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 10.0 nM 8.0 Binding affinity to LXRbeta (unknown origin) 23246324
Nuclear receptor subfamily 1 group I member 2 EC50 = 39.0 nM 7.41 Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as ... 24239186
Nuclear receptor ROR-gamma EC50 = 190.0 nM 6.72 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 24239186
Oxysterols receptor LXR-beta EC50 = 246.0 nM 6.61 Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed... 24239186
Nuclear receptor ROR-gamma IC50 = 245.0 nM 6.61 Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... 24239186
Oxysterols receptor LXR-alpha EC50 = 320.0 nM 6.5 Binding affinity to LXRalpha (unknown origin) 23246324
Nuclear receptor ROR-gamma EC50 = 593.0 nM 6.23 Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells ass... 24239186
Nuclear receptor ROR-gamma EC50 = 930.0 nM 6.03 Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibitio... 31101472
Nuclear receptor ROR-gamma EC50 = 1080.0 nM 5.97 Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expre... 31101472
Oxysterols receptor LXR-alpha EC50 = 3000.0 nM 5.52 Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assesse... 24239186
Nuclear receptor ROR-beta EC50 = 4000.0 nM 5.4 Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells ass... 24239186
Nuclear receptor ROR-alpha EC50 = 5000.0 nM 5.3 Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells ass... 24239186
Bile acid receptor EC50 = 9000.0 nM 5.05 Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as ... 24239186

Literature References

PubMed DOI Target Context # Activities
24239186 10.1016/j.bmcl.2013.10.054 Nuclear receptor ROR-gamma 4
23246324 10.1016/j.bmcl.2012.11.012 Oxysterols receptor LXR-beta 2
23246324 10.1016/j.bmcl.2012.11.012 Oxysterols receptor LXR-alpha 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
31101472 10.1016/j.bmcl.2019.05.015 Nuclear receptor ROR-gamma 2
23246324 10.1016/j.bmcl.2012.11.012 HepG2 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
31101472 10.1016/j.bmcl.2019.05.015 Unchecked 1

Data from ChEMBL 36 via Core Engine