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Compound Detail

CHEMBL393939

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Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393939
Phase Preclinical
Structure Type MOL
InChI Key FGPOTUPYQZSXAV-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
5.58
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO5
MW 447.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 9 meas. best 8.4
EC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.4 8.4 4.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.15 8.15 7.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.6 7.6 25.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.54 6.54 286.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.98 5.98 1042.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.76 5.76 1749.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 3.999 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 7.0 nM 8.15 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 6.998 nM 8.15 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 7.0 nM 8.15 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 25.0 nM 7.6 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 286.0 nM 6.54 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 1042.0 nM 5.98 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 1749.0 nM 5.76 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 1749.85 nM 5.76 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 1749.0 nM 5.76 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor alpha 2
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor gamma 2
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine