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Compound Detail

CHEMBL562864

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Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C(=O)O)C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562864
Phase Preclinical
Structure Type MOL
InChI Key GDSCCLCHSVBGDJ-HHHXNRCGSA-N
3
Targets
9
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

560.0
MW (Da)
7.27
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.22
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 C29H25ClF3NO5
MW 559.97
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.78

Activity Summary

EC50 7 meas. best 8.7
IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.7 8.284 2.0 5
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.7 8.7 2.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.0 8.0 10.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 7.4 7.4 40.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.31 6.31 491.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1959.89 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 2.0 nM 8.7 Agonist activity at human PPARalpha receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor gamma EC50 = 2.0 nM 8.7 Agonist activity at human PPARgamma receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor gamma EC50 = 5.0 nM 8.3 Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 b... 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 6.0 nM 8.22 Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by... 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 7.0 nM 8.15 Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-4... 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 9.0 nM 8.05 Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 ... 22070604
Peroxisome proliferator-activated receptor gamma IC50 = 10.0 nM 8.0 Inhibition of human PPARgamma receptor by scintillation proximity assay 19530681
Peroxisome proliferator-activated receptor alpha EC50 = 40.0 nM 7.4 Agonist activity at mouse PPARalpha receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor alpha IC50 = 491.0 nM 6.31 Inhibition of human PPARalpha receptor by scintillation proximity assay 19530681

Literature References

PubMed DOI Target Context # Activities
22070604 10.1021/jm201061j Peroxisome proliferator-activated receptor gamma 8
19530681 10.1021/jm900367w Peroxisome proliferator-activated receptor gamma 3
19530681 10.1021/jm900367w Peroxisome proliferator-activated receptor alpha 3
19530681 10.1021/jm900367w Mus musculus 2
19530681 10.1021/jm900367w Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine