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Compound Detail

CHEMBL4237252

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

Basic Information

ChEMBL ID CHEMBL4237252
Phase Preclinical
Structure Type MOL
InChI Key DGMLYRGMJHVKNC-SANMLTNESA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
6.10
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.41
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 C27H22O3
MW 394.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

EC50 5 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.92 5.725 120.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 120.0 nM 6.92 Transactivation of GAL4-tagged human PPARgamma LBD expressed in human HepG2 cell... 30199253
Peroxisome proliferator-activated receptor alpha EC50 = 1050.0 nM 5.98 Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cell... 30199253
Peroxisome proliferator-activated receptor gamma EC50 = 2850.0 nM 5.54 Synergistic agonist activity at human PPARgamma LBD assessed as biotin-labeled P... 30199253
Peroxisome proliferator-activated receptor gamma EC50 = 3690.0 nM 5.43 Synergistic agonist activity at human PPARgamma LBD assessed as biotin-labeled P... 30199253
Peroxisome proliferator-activated receptor gamma EC50 = 9780.0 nM 5.01 Synergistic agonist activity at human PPARgamma LBD assessed as biotin-labeled P... 30199253

Literature References

PubMed DOI Target Context # Activities
30199253 10.1021/acs.jmedchem.8b00835 Peroxisome proliferator-activated receptor gamma 22
30199253 10.1021/acs.jmedchem.8b00835 Peroxisome proliferator-activated receptor alpha 5
30199253 10.1021/acs.jmedchem.8b00835 3T3-L1 2

Data from ChEMBL 36 via Core Engine