Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL427040

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C)c2)ccc2c(C(F)(F)F)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427040
Phase Preclinical
Structure Type MOL
InChI Key AVSJVGZIDNEDSK-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
5.64
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27F3N2O4
MW 464.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 7.58
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.58 7.58 26.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.93 6.93 117.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.82 6.82 150.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.52 6.52 303.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.06 6.06 870.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.89 5.89 1300.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.34 5.34 4600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 26.0 nM 7.58 Inhibition of LXR beta 16529931
Oxysterols receptor LXR-alpha IC50 = 117.0 nM 6.93 Inhibition of LXR alpha 16529931
Peroxisome proliferator-activated receptor delta IC50 = 150.0 nM 6.82 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 149.97 nM 6.82 Agonist activity at PPARdelta 22564380
Oxysterols receptor LXR-beta EC50 = 303.0 nM 6.52 Activity at LXR beta as beta-lactamase transactivation in CHO cells 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 870.0 nM 6.06 Inhibition of PPAR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 870.96 nM 6.06 Agonist activity at PPARalpha 22564380
Oxysterols receptor LXR-alpha EC50 = 1300.0 nM 5.89 Activity at LXR alpha as beta-lactamase transactivation in CHO cells 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 4600.0 nM 5.34 Inhibition of PPAR gamma 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 4602.57 nM 5.34 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
16529931 10.1016/j.bmcl.2006.02.050 Oxysterols receptor LXR-alpha 2
16529931 10.1016/j.bmcl.2006.02.050 Oxysterols receptor LXR-beta 2
16529931 10.1016/j.bmcl.2006.02.050 Peroxisome proliferator-activated receptor alpha 1
16529931 10.1016/j.bmcl.2006.02.050 Peroxisome proliferator-activated receptor delta 1
16529931 10.1016/j.bmcl.2006.02.050 Peroxisome proliferator-activated receptor gamma 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine