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Compound Detail

CHEMBL237084

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Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237084
Phase Preclinical
Structure Type MOL
InChI Key SOKGUCREKPAHNX-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

555.5
MW (Da)
7.00
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23F6NO5
MW 555.47
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.93

Activity Summary

IC50 9 meas. best 7.4
EC50 2 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.4 7.4 40.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.69 6.69 202.8 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.98 5.98 1058.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.54 5.54 2870.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 4.99 4.99 10303.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 40.0 nM 7.4 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 39.99 nM 7.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 40.0 nM 7.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 203.0 nM 6.69 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 202.77 nM 6.69 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 203.0 nM 6.69 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 1058.0 nM 5.98 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 2870.0 nM 5.54 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 10313.0 nM 4.99 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 10303.86 nM 4.99 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 10313.0 nM 4.99 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