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Compound Detail

CHEMBL255392

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CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C)cc2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255392
Phase Preclinical
Structure Type MOL
InChI Key DUQDIFIIEUZSTQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.59
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.76
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 C21H25NO4
MW 355.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.57

Activity Summary

EC50 6 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.0 7.0 100.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.44 5.93 360.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.03 5.025 9400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 100.0 nM 7.0 Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transact... 18162399
Peroxisome proliferator-activated receptor alpha EC50 = 100.0 nM 7.0 Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by rep... 21530275
Peroxisome proliferator-activated receptor delta EC50 = 360.0 nM 6.44 Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by rep... 21530275
Peroxisome proliferator-activated receptor delta EC50 = 3800.0 nM 5.42 Agonist activity at human recombinant PPARdelta in HEK293 cells by GAL4 transact... 18162399
Peroxisome proliferator-activated receptor gamma EC50 = 9400.0 nM 5.03 Agonist activity at human recombinant PPARgamma in HEK293 cells by GAL4 transact... 18162399
Peroxisome proliferator-activated receptor gamma EC50 = 9600.0 nM 5.02 Agonist activity at Gal4-fussed PPARgamma expressed in human HEK293 cells by rep... 21530275

Literature References

PubMed DOI Target Context # Activities
18162399 10.1016/j.bmcl.2007.12.001 Peroxisome proliferator-activated receptor alpha 1
18162399 10.1016/j.bmcl.2007.12.001 Peroxisome proliferator-activated receptor delta 1
18162399 10.1016/j.bmcl.2007.12.001 Peroxisome proliferator-activated receptor gamma 1
21530275 10.1016/j.bmc.2011.03.064 Peroxisome proliferator-activated receptor alpha 1
21530275 10.1016/j.bmc.2011.03.064 Peroxisome proliferator-activated receptor delta 1
21530275 10.1016/j.bmc.2011.03.064 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine