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Compound Detail

CHEMBL471011

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O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471011
Phase Preclinical
Structure Type MOL
InChI Key GKKPZUKGEAWMMS-AWEZNQCLSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.7
MW (Da)
4.43
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClF3O3
MW 344.72
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.66

Activity Summary

EC50 4 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.38 5.91 416.9 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.38 5.91 420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 420.0 nM 6.38 Agonist activity at human PPARalpha ligand binding domain expressed in human Hep... 18835719
Peroxisome proliferator-activated receptor gamma EC50 = 416.87 nM 6.38 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 3650.0 nM 5.44 Agonist activity at human PPARgamma ligand binding domain expressed in human Hep... 18835719
Peroxisome proliferator-activated receptor alpha EC50 = 3630.78 nM 5.44 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212

Literature References

PubMed DOI Target Context # Activities
18835719 10.1016/j.bmc.2008.09.045 Peroxisome proliferator-activated receptor gamma 2
18835719 10.1016/j.bmc.2008.09.045 Peroxisome proliferator-activated receptor alpha 2
23502212 10.1016/j.ejmech.2013.02.015 Peroxisome proliferator-activated receptor gamma 1
23502212 10.1016/j.ejmech.2013.02.015 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine