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Compound Detail

CHEMBL118274

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COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118274
Phase Preclinical
Structure Type MOL
InChI Key VVIOFNLYMYRTDZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.00
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36O6
MW 468.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.10

Activity Summary

EC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 150.0 nM 6.82 In vitro transcription activation on human peroxisome proliferator activated rec... 15177462

Literature References

PubMed DOI Target Context # Activities
15177462 10.1016/j.bmcl.2004.04.053 Peroxisome proliferator-activated receptor alpha 2
15177462 10.1016/j.bmcl.2004.04.053 Peroxisome proliferator-activated receptor gamma 2
15177462 10.1016/j.bmcl.2004.04.053 Peroxisome proliferator-activated receptor delta 2

Data from ChEMBL 36 via Core Engine