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Compound Detail

CHEMBL210768

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CCCc1c(OCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210768
Phase Preclinical
Structure Type MOL
InChI Key FAYRZYDHLUVKKC-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

471.9
MW (Da)
5.93
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.37
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 C22H21ClF3NO5
MW 471.86
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.53

Activity Summary

IC50 11 meas. best 8.4
EC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.4 8.4 4.0 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 7.41 7.41 39.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.19 7.19 65.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.64 6.64 230.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.55 6.55 279.9 3
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 3.999 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Agonist activity at PPARdelta 22564380
Oxysterols receptor LXR-alpha IC50 = 39.0 nM 7.41 Inhibition of LXR alpha 16529931
Oxysterols receptor LXR-beta IC50 = 65.0 nM 7.19 Inhibition of LXR beta 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 230.0 nM 6.64 Inhibition of PPAR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 230.14 nM 6.64 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 230.0 nM 6.64 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 280.0 nM 6.55 Inhibition of PPAR gamma 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 279.9 nM 6.55 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 280.0 nM 6.55 Agonist activity at PPARgamma 22564380
Oxysterols receptor LXR-beta EC50 = 9700.0 nM 5.01 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