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Compound Detail

CHEMBL602469

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Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602469
Phase Preclinical
Structure Type MOL
InChI Key HOWMTYZTQKZIEQ-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
6.60
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H28N2O3
MW 488.59
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.06

Activity Summary

IC50 3 meas. best 9.0
EC50 2 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 9.0 8.4633 1.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.33 6.925 47.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 1.0 nM 9.0 Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by La... 26396687
Peroxisome proliferator-activated receptor gamma IC50 = 1.0 nM 9.0 Lanthascreen Competitive Binding Assay: The assay was performed according to man... -
Peroxisome proliferator-activated receptor gamma IC50 = 41.0 nM 7.39 Displacement of radiolabeled ((5-{4-[Methyl-pyridin-2yl-amino)-ethoxy]-benzyl}-t... 20079636
Peroxisome proliferator-activated receptor gamma EC50 = 47.0 nM 7.33 Agonist activity at human PPARgamma expressed in african green monkey CV1 cells ... 20079636
Peroxisome proliferator-activated receptor gamma EC50 = 300.0 nM 6.52 Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase r... 26396687

Literature References

PubMed DOI Target Context # Activities
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor gamma 3
26396687 10.1021/acsmedchemlett.5b00218 Peroxisome proliferator-activated receptor gamma 3
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor delta 2
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine