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Compound Detail

CHEMBL472245

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O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472245
Phase Preclinical
Structure Type MOL
InChI Key MSSRKTSVXGKBDH-FQEVSTJZSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

368.8
MW (Da)
5.21
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClO4
MW 368.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.35

Activity Summary

EC50 8 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.57 6.71 26.9 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.57 6.2725 27.0 4
Unchecked
CHEMBL612545
 EC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 27.0 nM 7.57 Agonist activity at human PPARalpha ligand binding domain expressed in human Hep... 18835719
Peroxisome proliferator-activated receptor gamma EC50 = 26.92 nM 7.57 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 320.0 nM 6.5 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212
Unchecked EC50 = 340.0 nM 6.47 Agonist activity at GAL4-fused PPARgamma M463A mutant (unknown origin) expressed... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 870.0 nM 6.06 Agonist activity at human PPARgamma ligand binding domain expressed in human Hep... 18835719
Peroxisome proliferator-activated receptor alpha EC50 = 870.96 nM 6.06 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor alpha EC50 = 900.0 nM 6.05 Agonist activity at GAL4-fused PPARalpha A454M mutant (unknown origin) expressed... 23502212
Peroxisome proliferator-activated receptor alpha EC50 = 3900.0 nM 5.41 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212

Literature References

PubMed DOI Target Context # Activities
23502212 10.1016/j.ejmech.2013.02.015 Peroxisome proliferator-activated receptor alpha 3
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 2
23502212 10.1016/j.ejmech.2013.02.015 Unchecked 1

Data from ChEMBL 36 via Core Engine