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Compound Detail

CHEMBL120748

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CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120748
Phase Preclinical
Structure Type MOL
InChI Key XRWICJKJHIYETJ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.99
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.65
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 C21H23F3O4
MW 396.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.27

Activity Summary

EC50 5 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.4 6.4 400.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.17 5.2525 680.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 400.0 nM 6.4 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated recept... 12904063
Peroxisome proliferator-activated receptor alpha EC50 = 680.0 nM 6.17 In vitro effective concentration for agonist activity on human Peroxisome prolif... 12904063
Peroxisome proliferator-activated receptor alpha EC50 = 2720.0 nM 5.57 Transcriptional activation activity on human Peroxisome proliferator activated r... 12951082
Peroxisome proliferator-activated receptor alpha EC50 = 16100.0 nM 4.79 Transcriptional activation activity on human T279M-mutant Peroxisome proliferato... 12951082
Peroxisome proliferator-activated receptor alpha EC50 = 33400.0 nM 4.48 Transcriptional activation activity on human I272F-mutant Peroxisome proliferato... 12951082

Literature References

PubMed DOI Target Context # Activities
12951082 10.1016/s0960-894x(03)00715-7 Peroxisome proliferator-activated receptor alpha 5
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor alpha 1
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor gamma 1
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine