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Compound Detail

CHEMBL3314003

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O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314003
Phase Preclinical
Structure Type MOL
InChI Key YVMQUIHDHWLADX-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
5.01
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17ClF2N2O3S
MW 462.90
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.29

Activity Summary

EC50 9 meas. best 7.96
IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 7.96 6.685 11.0 2
Nuclear receptor ROR-alpha
CHEMBL5868
 EC50 7.54 7.54 29.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.09 6.09 820.0 1
PBMC
CHEMBL613107
 EC50 5.68 5.68 2100.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.58 5.58 2600.0 1
Nuclear receptor ROR-beta
CHEMBL3091268
 EC50 5.47 5.47 3400.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.41 5.41 3900.0 1
Bile acid receptor
CHEMBL2047
 EC50 5.28 5.28 5300.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma EC50 = 11.0 nM 7.96 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 26321361
Nuclear receptor ROR-alpha EC50 = 29.0 nM 7.54 Inverse agonist activity at GAL4-fused human RORa expressed in HEK293 cells asse... 26321361
Nuclear receptor subfamily 1 group I member 2 EC50 = 820.0 nM 6.09 Antagonist activity at GAL4-fused human PXR expressed in HEK293 cells assessed a... 26321361
PBMC EC50 = 2100.0 nM 5.68 Inhibition of IL-17 production in human PBMC after 48 hrs by Sandwich ELISA 26321361
Oxysterols receptor LXR-beta EC50 = 2600.0 nM 5.58 Antagonist activity at GAL4-fused human LXRbeta expressed in HEK293 cells assess... 26321361
Nuclear receptor ROR-beta EC50 = 3400.0 nM 5.47 Inverse agonist activity at GAL4-fused human RORb expressed in HEK293 cells asse... 26321361
Nuclear receptor ROR-gamma EC50 = 3900.0 nM 5.41 Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells asse... 26321361
Oxysterols receptor LXR-alpha EC50 = 3900.0 nM 5.41 Antagonist activity at GAL4-fused human LXRalpha expressed in HEK293 cells asses... 26321361
Bile acid receptor EC50 = 5300.0 nM 5.28 Antagonist activity at GAL4-fused human FXR expressed in HEK293 cells assessed a... 26321361
Nuclear receptor ROR-gamma IC50 = 15000.0 nM 4.82 Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed... 24502334

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 PBMC 4
26321361 10.1016/j.bmcl.2015.08.028 Nuclear receptor ROR-gamma 3
26321361 10.1016/j.bmcl.2015.08.028 MDCK 3
24502334 10.1021/jm401901d Nuclear receptor ROR-gamma 2
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