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Compound Detail

CHEMBL192774

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O=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192774
Phase Preclinical
Structure Type MOL
InChI Key YPBFUAJSFFYEOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

522.9
MW (Da)
6.09
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClF3O6
MW 522.90
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.56 6.56 275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 275.0 nM 6.56 In vitro binding affinity for PPAR-alpha 16107159

Literature References

PubMed DOI Target Context # Activities
16107159 10.1021/jm050373g Peroxisome proliferator-activated receptor alpha 3
16107159 10.1021/jm050373g Peroxisome proliferator-activated receptor gamma 2
16107159 10.1021/jm050373g Unchecked 1
16107159 10.1021/jm050373g Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine