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Compound Detail

CHEMBL210973

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CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210973
Phase Preclinical
Structure Type MOL
InChI Key SYPXZIFSIJUYCS-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
5.27
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.44
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 C22H22F3NO5
MW 437.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.41

Activity Summary

IC50 11 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.1 8.1 8.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.72 7.72 19.0 3
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 7.0 7.0 100.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.57 6.57 269.8 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 8.0 nM 8.1 Inhibition of PPAR delta 16529931
Peroxisome proliferator-activated receptor delta IC50 = 7.998 nM 8.1 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 8.0 nM 8.1 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 19.0 nM 7.72 Inhibition of PPAR alpha 16529931
Peroxisome proliferator-activated receptor alpha IC50 = 19.01 nM 7.72 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 19.0 nM 7.72 Agonist activity at PPARalpha 22564380
Oxysterols receptor LXR-beta IC50 = 100.0 nM 7.0 Inhibition of LXR beta 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 270.0 nM 6.57 Inhibition of PPAR gamma 16529931
Peroxisome proliferator-activated receptor gamma IC50 = 269.77 nM 6.57 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 270.0 nM 6.57 Agonist activity at PPARgamma 22564380
Oxysterols receptor LXR-alpha IC50 = 730.0 nM 6.14 Inhibition of LXR alpha 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