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Compound Detail

CHEMBL472246

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O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472246
Phase Preclinical
Structure Type MOL
InChI Key DYZWIPDIDSFNLE-FQEVSTJZSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
5.08
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClO3
MW 352.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.32

Activity Summary

EC50 4 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.31 6.63 49.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.31 6.63 49.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 49.0 nM 7.31 Agonist activity at human PPARalpha ligand binding domain expressed in human Hep... 18835719
Peroxisome proliferator-activated receptor gamma EC50 = 48.98 nM 7.31 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 1120.0 nM 5.95 Agonist activity at human PPARgamma ligand binding domain expressed in human Hep... 18835719
Peroxisome proliferator-activated receptor alpha EC50 = 1122.02 nM 5.95 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