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Compound Detail

CHEMBL207442

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CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207442
Phase Preclinical
Structure Type MOL
InChI Key KNURBYIANGVDEG-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.33
ALogP
5
HBA
1
HBD
75.8
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 C23H25F3N2O4
MW 450.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 11 meas. best 7.03
EC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.03 7.03 92.9 3
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.01 7.01 98.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.99 6.99 102.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.82 5.82 1499.7 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.58 5.58 2600.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.52 5.52 2999.2 3
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 93.0 nM 7.03 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 92.9 nM 7.03 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 93.0 nM 7.03 Agonist activity at PPARdelta 22564380
Oxysterols receptor LXR-beta IC50 = 98.0 nM 7.01 Inhibition of LXR beta 16529931
Oxysterols receptor LXR-alpha IC50 = 102.0 nM 6.99 Inhibition of LXR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 1500.0 nM 5.82 Inhibition of PPAR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 1499.68 nM 5.82 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 1500.0 nM 5.82 Agonist activity at PPARalpha 22564380
Oxysterols receptor LXR-alpha EC50 = 2600.0 nM 5.58 Activity at LXR alpha as beta-lactamase transactivation in CHO cells 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 3000.0 nM 5.52 Inhibition of PPAR gamma 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 2999.16 nM 5.52 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 3000.0 nM 5.52 Agonist activity at PPARgamma 22564380
Oxysterols receptor LXR-beta EC50 = 3500.0 nM 5.46 Activity at LXR beta 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