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Compound Detail

CHEMBL207103

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CCCc1c(OCCCNc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207103
Phase Preclinical
Structure Type MOL
InChI Key SUSIJEPKDLCOFC-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
5.31
ALogP
5
HBA
2
HBD
84.6
PSA (Ų)
0.42
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 C22H23F3N2O4
MW 436.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 11 meas. best 7.8
EC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.8 7.8 16.0 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 7.17 7.17 68.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.06 7.06 87.9 3
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.05 7.05 89.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.99 6.99 102.0 3
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.11 5.11 7700.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha IC50 = 16.0 nM 7.8 Inhibition of PPAR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 16.0 nM 7.8 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 16.0 nM 7.8 Agonist activity at PPARalpha 22564380
Oxysterols receptor LXR-alpha IC50 = 68.0 nM 7.17 Inhibition of LXR alpha 16529931
Peroxisome proliferator-activated receptor delta IC50 = 88.0 nM 7.06 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 87.9 nM 7.06 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 88.0 nM 7.06 Agonist activity at PPARdelta 22564380
Oxysterols receptor LXR-beta IC50 = 89.0 nM 7.05 Inhibition of LXR beta 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 102.0 nM 6.99 Inhibition of PPAR gamma 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 102.09 nM 6.99 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 102.0 nM 6.99 Agonist activity at PPARgamma 22564380
Oxysterols receptor LXR-beta EC50 = 7700.0 nM 5.11 Activity at LXR beta as beta-lactamase transactivation in CHO cells 16529931
Oxysterols receptor LXR-alpha EC50 = 8000.0 nM 5.1 Activity at LXR alpha as beta-lactamase transactivation in CHO cells 16529931

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
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