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Compound Detail

CHEMBL207907

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

Basic Information

ChEMBL ID CHEMBL207907
Phase Preclinical
Structure Type MOL
InChI Key AORBCLGGYNFMGN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
6.24
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.28
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 C25H25F3N2O4
MW 474.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 8.22
EC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 8.22 8.22 6.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 7.75 7.75 18.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.16 7.16 70.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.35 6.35 449.8 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.16 6.16 700.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.09 6.09 820.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.92 5.92 1199.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 6.0 nM 8.22 Inhibition of LXR beta 16529931
Oxysterols receptor LXR-alpha IC50 = 18.0 nM 7.75 Inhibition of LXR alpha 16529931
Peroxisome proliferator-activated receptor delta IC50 = 70.0 nM 7.16 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 69.98 nM 7.16 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 450.0 nM 6.35 Inhibition of PPAR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 449.78 nM 6.35 Agonist activity at PPARalpha 22564380
Oxysterols receptor LXR-beta EC50 = 700.0 nM 6.16 Activity at LXR beta as beta-lactamase transactivation in CHO cells 16529931
Oxysterols receptor LXR-alpha EC50 = 820.0 nM 6.09 Activity at LXR alpha as beta-lactamase transactivation in CHO cells 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 1200.0 nM 5.92 Inhibition of PPAR gamma 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 1199.5 nM 5.92 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