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Compound Detail

CHEMBL253731

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O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253731
Phase Preclinical
Structure Type MOL
InChI Key YLJKCCPSAPDTDJ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
7.31
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H21F3N2O2
MW 486.49
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.75

Activity Summary

EC50 7 meas. best 7.16
IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.82 7.82 15.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.16 7.16 69.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.21 6.21 622.0 1
J774
CHEMBL614123
 EC50 6.17 6.17 669.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.13 6.13 745.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.92 5.92 1189.0 1
THP-1
CHEMBL614245
 EC50 5.56 5.56 2740.0 1
Liver X receptor
CHEMBL3706564
 EC50 5.53 5.53 2952.0 1
HepG2
CHEMBL395
 EC50 5.39 5.39 4040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 15.0 nM 7.82 Binding affinity at human LXRbeta 18023179
Peroxisome proliferator-activated receptor gamma EC50 = 69.0 nM 7.16 Agonist activity at human recombinant PPARgamma 18023179
Oxysterols receptor LXR-beta EC50 = 622.0 nM 6.21 Agonist activity at human LXRbeta expressed in Huh7 cells by Gal4 transactivatio... 18023179
J774 EC50 = 669.0 nM 6.17 Effect on ABCA1 gene expression in mouse J774 cells 18023179
Oxysterols receptor LXR-alpha IC50 = 745.0 nM 6.13 Binding affinity at human LXRalpha 18023179
Oxysterols receptor LXR-alpha EC50 = 1189.0 nM 5.92 Agonist activity at human LXRalpha expressed in Huh7 cells by Gal4 transactivati... 18023179
THP-1 EC50 = 2740.0 nM 5.56 Effect on ABCA1 gene expression in human THP1 cells 18023179
Liver X receptor EC50 = 2952.0 nM 5.53 Effect on LXR-mediated intracellular triglyceride level in human HepG2 cells aft... 18023179
HepG2 EC50 = 4040.0 nM 5.39 Effect on SREBP1c gene expression in human HepG2 cells 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