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Compound Detail

CHEMBL3348830

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Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3348830
Phase Preclinical
Structure Type MOL
InChI Key IIJDFXNUWZTHIM-NRFANRHFSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

547.6
MW (Da)
7.07
ALogP
5
HBA
2
HBD
114.5
PSA (Ų)
0.16
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 C33H29N3O5
MW 547.61
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 7.1
EC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.1 6.8125 80.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.37 5.37 4288.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 80.0 nM 7.1 Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by La... 26396687
Peroxisome proliferator-activated receptor gamma IC50 = 80.0 nM 7.1 Lanthascreen Competitive Binding Assay: The assay was performed according to man... -
Peroxisome proliferator-activated receptor gamma IC50 = 154.0 nM 6.81 Binding affinity to PPARgamma (unknown origin) by lanthascreen TR-FRET assay 35450368
Peroxisome proliferator-activated receptor gamma IC50 = 580.0 nM 6.24 Inhibition of PPARgamma (unknown origin) phosphorylation at pS273 residue 35450368
Peroxisome proliferator-activated receptor gamma EC50 = 4288.0 nM 5.37 Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase r... 26396687

Literature References

PubMed DOI Target Context # Activities
26396687 10.1021/acsmedchemlett.5b00218 Peroxisome proliferator-activated receptor gamma 4
35450368 10.1021/acsmedchemlett.1c00715 Peroxisome proliferator-activated receptor gamma 3
25734377 10.1021/jm501155f Peroxisome proliferator-activated receptor gamma 2
35450368 10.1021/acsmedchemlett.1c00715 ADMET 1

Data from ChEMBL 36 via Core Engine