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Compound Detail

CHEMBL364748

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O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364748
Phase Preclinical
Structure Type MOL
InChI Key CPBLTMSKPQDJPW-AWEZNQCLSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

276.7
MW (Da)
3.41
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H13ClO3
MW 276.72
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.33

Activity Summary

EC50 9 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 8.89 8.89 1.3 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.57 5.315 2691.5 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.41 5.2425 3890.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 1.3 nM 8.89 Effective concentration against murine PPARalpha in transactivation assay 16107150
Peroxisome proliferator-activated receptor gamma EC50 = 2700.0 nM 5.57 Effective concentration against human PPARgamma expressed in HepG2 cells 16107150
Peroxisome proliferator-activated receptor gamma EC50 = 2691.53 nM 5.57 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor alpha EC50 = 3900.0 nM 5.41 Effective concentration against human PPARalpha expressed in HepG2 cells 16107150
Peroxisome proliferator-activated receptor alpha EC50 = 3890.45 nM 5.41 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor alpha EC50 = 4900.0 nM 5.31 Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed ... 22341573
Peroxisome proliferator-activated receptor gamma EC50 = 7940.0 nM 5.1 Agonist activity at human PPARgamma ligand binding domain expressed in human Hep... 18835719
Peroxisome proliferator-activated receptor gamma EC50 = 9600.0 nM 5.02 Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed ... 22341573
Peroxisome proliferator-activated receptor alpha EC50 = 14460.0 nM 4.84 Agonist activity at human PPARalpha ligand binding domain expressed in human Hep... 18835719

Literature References

PubMed DOI Target Context # Activities
16107150 10.1021/jm0502844 Peroxisome proliferator-activated receptor alpha 4
16107150 10.1021/jm0502844 Peroxisome proliferator-activated receptor gamma 2
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
22341573 10.1016/j.bmc.2012.01.025 Peroxisome proliferator-activated receptor alpha 2
22341573 10.1016/j.bmc.2012.01.025 Peroxisome proliferator-activated receptor gamma 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