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Compound Detail

CHEMBL401236

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CCc1cc(Oc2cc(F)cc([C@@H](C)NC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401236
Phase Preclinical
Structure Type MOL
InChI Key WQCJKMGDGUHOFD-QGZVFWFLSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

540.1
MW (Da)
7.87
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27ClFNO4S
MW 540.06
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 8.3
EC50 2 meas. best 8.15

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 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.15 8.15 7.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.3 7.3 50.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.79 6.79 163.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.03 5.03 9332.5 2

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... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 5.0 nM 8.3 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 7.0 nM 8.15 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 50.0 nM 7.3 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 50.0 nM 7.3 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 163.0 nM 6.79 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 9336.0 nM 5.03 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 9332.54 nM 5.03 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 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine