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Compound Detail

CHEMBL560830

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Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC2(C(=O)O)CCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560830
Phase Preclinical
Structure Type MOL
InChI Key NEIOEHYODVHBBU-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

558.0
MW (Da)
7.17
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.23
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 C29H23ClF3NO5
MW 557.95
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.55

Activity Summary

EC50 3 meas. best 7.92
IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.92 7.92 12.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.8 7.8 16.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.82 6.82 150.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.73 6.73 185.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.97 5.97 1081.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 12.0 nM 7.92 Agonist activity at human PPARgamma receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor gamma IC50 = 16.0 nM 7.8 Inhibition of human PPARgamma receptor by scintillation proximity assay 19530681
Peroxisome proliferator-activated receptor alpha EC50 = 150.0 nM 6.82 Agonist activity at mouse PPARalpha receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor alpha EC50 = 185.0 nM 6.73 Agonist activity at human PPARalpha receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor alpha IC50 = 1081.0 nM 5.97 Inhibition of human PPARalpha receptor by scintillation proximity assay 19530681

Literature References

PubMed DOI Target Context # Activities
19530681 10.1021/jm900367w Peroxisome proliferator-activated receptor alpha 3
19530681 10.1021/jm900367w Peroxisome proliferator-activated receptor gamma 3

Data from ChEMBL 36 via Core Engine