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Compound Detail

CHEMBL383728

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CCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383728
Phase Preclinical
Structure Type MOL
InChI Key VPVFJCQJGDFRIA-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
5.85
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F3N2O4
MW 460.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.80

Activity Summary

IC50 11 meas. best 7.8
EC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 7.8 7.8 16.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.8 7.8 16.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.24 7.24 57.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.4 6.4 399.9 3
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.35 6.35 450.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.23 6.23 590.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.72 5.72 1900.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.7 uM.hr.Kg/mg Mus musculus
CL 18.0 mL.min-1.kg-1 Mus musculus
T1/2 3.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha IC50 = 16.0 nM 7.8 Inhibition of LXR alpha 16529931
Oxysterols receptor LXR-beta IC50 = 16.0 nM 7.8 Inhibition of LXR beta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 57.0 nM 7.24 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 57.02 nM 7.24 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 57.0 nM 7.24 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 400.0 nM 6.4 Inhibition of PPAR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 399.94 nM 6.4 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 400.0 nM 6.4 Agonist activity at PPARalpha 22564380
Oxysterols receptor LXR-beta EC50 = 450.0 nM 6.35 Activity at LXR beta as beta-lactamase transactivation in CHO cells 16529931
Oxysterols receptor LXR-alpha EC50 = 590.0 nM 6.23 Activity at LXR alpha as beta-lactamase transactivation in CHO cells 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 1900.0 nM 5.72 Inhibition of PPAR gamma 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 1901.08 nM 5.72 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 1900.0 nM 5.72 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
16529931 10.1016/j.bmcl.2006.02.050 Mus musculus 8
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
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 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

Data from ChEMBL 36 via Core Engine