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Compound Detail

CHEMBL2204690

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CC(C)(Oc1ccc(CCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204690
Phase Preclinical
Structure Type MOL
InChI Key SZSMUACRRUJGKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
5.34
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24O5
MW 392.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.31

Activity Summary

EC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 6900.0 nM 5.16 Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected ... 23102891

Literature References

PubMed DOI Target Context # Activities
23102891 10.1016/j.bmcl.2012.09.111 Peroxisome proliferator-activated receptor gamma 2
23102891 10.1016/j.bmcl.2012.09.111 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine