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Compound Detail

CHEMBL3617295

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O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617295
Phase Preclinical
Structure Type MOL
InChI Key FVZFZUZUHQAGGY-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
4.50
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F3N2O3S
MW 446.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

EC50 9 meas. best 7.58
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 7.58 6.38 26.0 2
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.3 7.3 50.0 1
Nuclear receptor ROR-alpha
CHEMBL5868
 EC50 7.07 7.07 86.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.96 5.96 1100.0 1
PBMC
CHEMBL613107
 EC50 5.85 5.85 1400.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.5 5.5 3200.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.39 5.39 4100.0 1
Nuclear receptor ROR-beta
CHEMBL3091268
 EC50 5.27 5.27 5400.0 1
Bile acid receptor
CHEMBL2047
 EC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma EC50 = 26.0 nM 7.58 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 26321361
Nuclear receptor ROR-gamma IC50 = 50.0 nM 7.3 Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... 26321361
Nuclear receptor ROR-alpha EC50 = 86.0 nM 7.07 Inverse agonist activity at GAL4-fused human RORa expressed in HEK293 cells asse... 26321361
Nuclear receptor subfamily 1 group I member 2 EC50 = 1100.0 nM 5.96 Antagonist activity at GAL4-fused human PXR expressed in HEK293 cells assessed a... 26321361
PBMC EC50 = 1400.0 nM 5.85 Inhibition of IL-17 production in human PBMC after 48 hrs by Sandwich ELISA 26321361
Oxysterols receptor LXR-beta EC50 = 3200.0 nM 5.5 Antagonist activity at GAL4-fused human LXRbeta expressed in HEK293 cells assess... 26321361
Oxysterols receptor LXR-alpha EC50 = 4100.0 nM 5.39 Antagonist activity at GAL4-fused human LXRalpha expressed in HEK293 cells asses... 26321361
Nuclear receptor ROR-beta EC50 = 5400.0 nM 5.27 Inverse agonist activity at GAL4-fused human RORb expressed in HEK293 cells asse... 26321361
Nuclear receptor ROR-gamma EC50 = 6600.0 nM 5.18 Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells asse... 26321361
Bile acid receptor EC50 = 7600.0 nM 5.12 Antagonist activity at GAL4-fused human FXR expressed in HEK293 cells assessed a... 26321361

Literature References

PubMed DOI Target Context # Activities
26321361 10.1016/j.bmcl.2015.08.028 Unchecked 6
26321361 10.1016/j.bmcl.2015.08.028 Nuclear receptor ROR-gamma 4
26321361 10.1016/j.bmcl.2015.08.028 PBMC 4
26321361 10.1016/j.bmcl.2015.08.028 MDCK 3
26321361 10.1016/j.bmcl.2015.08.028 Oxysterols receptor LXR-alpha 2
26321361 10.1016/j.bmcl.2015.08.028 Oxysterols receptor LXR-beta 2
26321361 10.1016/j.bmcl.2015.08.028 Bile acid receptor 2
26321361 10.1016/j.bmcl.2015.08.028 Nuclear receptor subfamily 1 group I member 2 2
26321361 10.1016/j.bmcl.2015.08.028 Plasma 2
26321361 10.1016/j.bmcl.2015.08.028 Nuclear receptor ROR-alpha 1
26321361 10.1016/j.bmcl.2015.08.028 Nuclear receptor ROR-beta 1

Data from ChEMBL 36 via Core Engine