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Compound Detail

CHEMBL117764

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CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117764
Phase Preclinical
Structure Type MOL
InChI Key MUKUCEZHDXXXQT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.82
ALogP
4
HBA
2
HBD
93.1
PSA (Ų)
0.43
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 C26H32O6
MW 440.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.19

Activity Summary

EC50 1 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.69 5.69 2050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 2050.0 nM 5.69 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