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Compound Detail

CHEMBL442437

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Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442437
Phase Preclinical
Structure Type MOL
InChI Key OHDRXCKGYPYQAU-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
7.62
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23F3N2O2
MW 500.52
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.77

Activity Summary

EC50 7 meas. best 7.4
IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 8.0 8.0 10.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.4 7.4 40.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.68 6.68 211.0 1
J774
CHEMBL614123
 EC50 6.32 6.32 475.0 1
THP-1
CHEMBL614245
 EC50 5.72 5.72 1910.0 1
Liver X receptor
CHEMBL3706564
 EC50 5.56 5.56 2748.0 1
HepG2
CHEMBL395
 EC50 5.39 5.39 4050.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.38 5.38 4167.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.1 5.1 7866.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 10.0 nM 8.0 Binding affinity at human LXRbeta 18023179
Peroxisome proliferator-activated receptor gamma EC50 = 40.0 nM 7.4 Agonist activity at human recombinant PPARgamma 18023179
Oxysterols receptor LXR-alpha IC50 = 211.0 nM 6.68 Binding affinity at human LXRalpha 18023179
J774 EC50 = 475.0 nM 6.32 Effect on ABCA1 gene expression in mouse J774 cells 18023179
THP-1 EC50 = 1910.0 nM 5.72 Effect on ABCA1 gene expression in human THP1 cells 18023179
Liver X receptor EC50 = 2748.0 nM 5.56 Effect on LXR-mediated intracellular triglyceride level in human HepG2 cells aft... 18023179
HepG2 EC50 = 4050.0 nM 5.39 Effect on SREBP1c gene expression in human HepG2 cells 18023179
Oxysterols receptor LXR-beta EC50 = 4167.0 nM 5.38 Agonist activity at human LXRbeta expressed in Huh7 cells by Gal4 transactivatio... 18023179
Oxysterols receptor LXR-alpha EC50 = 7866.0 nM 5.1 Agonist activity at human LXRalpha expressed in Huh7 cells by Gal4 transactivati... 18023179

Literature References

PubMed DOI Target Context # Activities
18023179 10.1016/j.bmcl.2007.11.013 Oxysterols receptor LXR-beta 3
18023179 10.1016/j.bmcl.2007.11.013 Oxysterols receptor LXR-alpha 3
18023179 10.1016/j.bmcl.2007.11.013 THP-1 2
18023179 10.1016/j.bmcl.2007.11.013 J774 2
18023179 10.1016/j.bmcl.2007.11.013 HepG2 2
18023179 10.1016/j.bmcl.2007.11.013 Liver X receptor 2
18023179 10.1016/j.bmcl.2007.11.013 Peroxisome proliferator-activated receptor gamma 2
18023179 10.1016/j.bmcl.2007.11.013 Liver X receptor (LXR alpha AND LXR beta) 1

Data from ChEMBL 36 via Core Engine