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Compound Detail

CHEMBL402840

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CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402840
Phase Preclinical
Structure Type MOL
InChI Key GUFHDBFHNDUDJA-GXJYFLSQSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

503.7
MW (Da)
6.53
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41NO4
MW 503.68
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.43

Activity Summary

EC50 11 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.39 7.38 41.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.27 7.2475 54.0 4
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.92 6.91 120.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 41.0 nM 7.39 Transactivation of Gal4-fused human PPARgamma expressed in HEK293 cells after 16... 21128600
Peroxisome proliferator-activated receptor gamma EC50 = 41.0 nM 7.39 Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 2... 23022278
Peroxisome proliferator-activated receptor gamma EC50 = 43.0 nM 7.37 Agonist activity at human recombinant PPARgamma in HEK293 cells by GAL4 transact... 18162399
Peroxisome proliferator-activated receptor gamma EC50 = 43.0 nM 7.37 Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivatio... 18662876
Peroxisome proliferator-activated receptor alpha EC50 = 54.0 nM 7.27 Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16... 21128600
Peroxisome proliferator-activated receptor alpha EC50 = 54.0 nM 7.27 Transactivation of human PPARalpha expressed in human HEK293 cells after 16 to 2... 23022278
Peroxisome proliferator-activated receptor alpha EC50 = 58.0 nM 7.24 Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivatio... 18662876
Peroxisome proliferator-activated receptor alpha EC50 = 61.0 nM 7.21 Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transact... 18162399
Peroxisome proliferator-activated receptor delta EC50 = 120.0 nM 6.92 Agonist activity at human recombinant PPARdelta in HEK293 cells by GAL4 transact... 18162399
Peroxisome proliferator-activated receptor delta EC50 = 120.0 nM 6.92 Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivatio... 18662876
Peroxisome proliferator-activated receptor delta EC50 = 130.0 nM 6.89 Transactivation of human PPARdelta expressed in human HEK293 cells after 16 to 2... 23022278

Literature References

PubMed DOI Target Context # Activities
23490155 10.1016/j.bmc.2013.02.003 Peroxisome proliferator-activated receptor gamma 3
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
18662876 10.1016/j.bmcl.2008.07.046 Peroxisome proliferator-activated receptor alpha 1
18662876 10.1016/j.bmcl.2008.07.046 Peroxisome proliferator-activated receptor delta 1
18662876 10.1016/j.bmcl.2008.07.046 Peroxisome proliferator-activated receptor gamma 1
21128600 10.1021/jm101233f Peroxisome proliferator-activated receptor alpha 1
21128600 10.1021/jm101233f Peroxisome proliferator-activated receptor gamma 1
21128600 10.1021/jm101233f 3T3-L1 1
23022278 10.1016/j.bmc.2012.08.061 Peroxisome proliferator-activated receptor gamma 1
23022278 10.1016/j.bmc.2012.08.061 Peroxisome proliferator-activated receptor delta 1
23022278 10.1016/j.bmc.2012.08.061 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine