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Compound Detail

CHEMBL241472

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CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241472
Phase Preclinical
Structure Type MOL
InChI Key QNTSQSFJMIOVQR-HXUWFJFHSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
5.87
ALogP
4
HBA
1
HBD
68.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO4
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

EC50 3 meas. best 7.82
IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.3 8.3 5.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.82 7.82 15.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.22 7.22 60.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.85 6.85 140.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 5.0 nM 8.3 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor delta EC50 = 15.0 nM 7.82 Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 60.0 nM 7.22 Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl... 17129725
Peroxisome proliferator-activated receptor gamma EC50 = 140.0 nM 6.85 Agonist activity at PPARgamma in CV1 cells by transactivation assay 17129725
Peroxisome proliferator-activated receptor alpha EC50 = 2900.0 nM 5.54 Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivati... 17129725

Literature References

PubMed DOI Target Context # Activities
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor alpha 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor gamma 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor delta 2

Data from ChEMBL 36 via Core Engine