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Compound Detail

CHEMBL489074

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O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489074
Phase Preclinical
Structure Type MOL
InChI Key YVAQXSJDDQRTTP-NRFANRHFSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.35
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O3
MW 332.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.02

Activity Summary

EC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.96 7.532 11.0 5
Unchecked
CHEMBL612545
 EC50 6.33 6.33 470.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.24 6.2333 572.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 11.0 nM 7.96 Agonist activity at PPARalpha ligand binding domain expressed in human Hep G2 ce... 19053776
Peroxisome proliferator-activated receptor alpha EC50 = 10.96 nM 7.96 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor alpha EC50 = 11.5 nM 7.94 Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed ... 19775169
Peroxisome proliferator-activated receptor alpha EC50 = 40.0 nM 7.4 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor alpha EC50 = 400.0 nM 6.4 Agonist activity at GAL4-fused PPARalpha A454M mutant (unknown origin) expressed... 23502212
Unchecked EC50 = 470.0 nM 6.33 Agonist activity at GAL4-fused PPARgamma M463A mutant (unknown origin) expressed... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 572.0 nM 6.24 Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed ... 19775169
Peroxisome proliferator-activated receptor gamma EC50 = 575.44 nM 6.24 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 600.0 nM 6.22 Agonist activity at GAL4-fused PPARgamma (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
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 2
23502212 10.1016/j.ejmech.2013.02.015 Peroxisome proliferator-activated receptor gamma 2
19775169 10.1021/jm900941b Extensor digitorum longus 1
23502212 10.1016/j.ejmech.2013.02.015 Unchecked 1

Data from ChEMBL 36 via Core Engine