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Compound Detail

CHEMBL489075

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O=C(O)[C@H](Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489075
Phase Preclinical
Structure Type MOL
InChI Key XCJJDOWGIZSDKH-QFIPXVFZSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
4.55
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O3
MW 346.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.06

Activity Summary

EC50 5 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.82 6.82 150.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.4 6.4 398.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 150.0 nM 6.82 Agonist activity at PPARalpha ligand binding domain expressed in human Hep G2 ce... 19053776
Peroxisome proliferator-activated receptor alpha EC50 = 150.0 nM 6.82 Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed ... 19775169
Peroxisome proliferator-activated receptor alpha EC50 = 151.36 nM 6.82 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 400.0 nM 6.4 Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed ... 19775169
Peroxisome proliferator-activated receptor gamma EC50 = 398.11 nM 6.4 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212

Literature References

PubMed DOI Target Context # Activities
19053776 10.1021/jm800733h Peroxisome proliferator-activated receptor alpha 2
19775169 10.1021/jm900941b Peroxisome proliferator-activated receptor alpha 2
19775169 10.1021/jm900941b Peroxisome proliferator-activated receptor gamma 2
19775169 10.1021/jm900941b Chloride channel isoform 1 1
19775169 10.1021/jm900941b Extensor digitorum longus 1
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