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Compound Detail

CHEMBL602446

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CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602446
Phase Preclinical
Structure Type MOL
InChI Key OXAVBDIDWNTRGP-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

520.9
MW (Da)
5.87
ALogP
5
HBA
1
HBD
99.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16ClF3N2O4S
MW 520.92
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

EC50 6 meas. best 6.34
IC50 4 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.21 7.21 61.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.34 5.59 460.0 4
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 5.75 5.75 1770.0 2
THP-1
CHEMBL614245
 EC50 5.72 5.72 1890.0 1
HepG2
CHEMBL395
 EC50 5.5 5.5 3180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 62.0 nM 7.21 Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escheri... 19962892
Oxysterols receptor LXR-beta IC50 = 61.0 nM 7.21 Displacement of [3H]T0901317 from human LXRbeta ligand binding domain 20350005
Oxysterols receptor LXR-beta EC50 = 460.0 nM 6.34 Agonist activity at human LXRbeta in HEK293 cells assessed as Gal4 transactivati... 20350005
Oxysterols receptor LXR-beta EC50 = 1700.0 nM 5.77 Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH... 20350005
Oxysterols receptor LXR-alpha IC50 = 1772.0 nM 5.75 Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escher... 19962892
Oxysterols receptor LXR-alpha IC50 = 1770.0 nM 5.75 Displacement of [3H]T0901317 from human LXRalpha ligand binding domain 20350005
THP-1 EC50 = 1890.0 nM 5.72 Induction of ABCA1 expression in human THP1 cells 20350005
HepG2 EC50 = 3180.0 nM 5.5 Induction of [3H]cholesterol efflux in human HepG2 cells loaded with ac-LDL asse... 20350005
Oxysterols receptor LXR-beta EC50 = 5100.0 nM 5.29 Agonist activity at human recombinant LXRalpha ligand binding domain in human Hu... 20350005
Oxysterols receptor LXR-beta EC50 = 10900.0 nM 4.96 Agonist activity at human LXRalpha in HEK293 cells assessed as Gal4 transactivat... 20350005

Literature References

PubMed DOI Target Context # Activities
20350005 10.1021/jm100034x Oxysterols receptor LXR-alpha 19
20350005 10.1021/jm100034x Oxysterols receptor LXR-beta 19
20350005 10.1021/jm100034x THP-1 2
20350005 10.1021/jm100034x HepG2 2
19962892 10.1016/j.bmcl.2009.11.062 Liver X receptor (LXR alpha AND LXR beta) 1
19962892 10.1016/j.bmcl.2009.11.062 Oxysterols receptor LXR-alpha 1
19962892 10.1016/j.bmcl.2009.11.062 Oxysterols receptor LXR-beta 1
20350005 10.1021/jm100034x Mus musculus 1
20350005 10.1021/jm100034x Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine