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Compound Detail

CHEMBL602468

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CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602468
Phase Preclinical
Structure Type MOL
InChI Key GAGNYMUXGIUCTR-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
7.55
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.22
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 C34H32N2O3
MW 516.64
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.01

Activity Summary

EC50 5 meas. best 9.1
IC50 2 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 9.43 8.765 0.4 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.1 8.6967 0.8 3
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 8.7 8.7 2.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.26 5.26 5510.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1152.0 ng.hr.mL-1 Rattus norvegicus
AUC 1329.0 ng.hr.mL-1 Rattus norvegicus
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 617.45 nM Rattus norvegicus
F 52.0 % Rattus norvegicus
T1/2 4.58 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 0.37 nM 9.43 Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by La... 26396687
Peroxisome proliferator-activated receptor gamma EC50 = 0.8 nM 9.1 Agonist activity at human PPARgamma expressed in african green monkey CV1 cells ... 20079636
Peroxisome proliferator-activated receptor gamma EC50 = 0.8 nM 9.1 Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene ass... 24462665
Peroxisome proliferator-activated receptor gamma EC50 = 2.0 nM 8.7 Agonist activity at mouse PPARgamma expressed in african green monkey CV1 cells ... 20079636
Peroxisome proliferator-activated receptor gamma IC50 = 8.0 nM 8.1 Displacement of radiolabeled ((5-{4-[Methyl-pyridin-2yl-amino)-ethoxy]-benzyl}-t... 20079636
Peroxisome proliferator-activated receptor gamma EC50 = 13.0 nM 7.89 Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase r... 26396687
Peroxisome proliferator-activated receptor alpha EC50 = 5510.0 nM 5.26 Agonist activity at mouse PPARalpha expressed in african green monkey CV1 cells ... 20079636

Literature References

PubMed DOI Target Context # Activities
20079636 10.1016/j.bmcl.2009.12.107 Rattus norvegicus 10
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor gamma 5
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor alpha 4
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor delta 3
26396687 10.1021/acsmedchemlett.5b00218 Peroxisome proliferator-activated receptor gamma 3
24462665 10.1016/j.bmcl.2014.01.004 Peroxisome proliferator-activated receptor gamma 2
24462665 10.1016/j.bmcl.2014.01.004 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine