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Compound Detail

CHEMBL194740

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O=C(O)c1c(Oc2cccc(C(F)(F)F)c2)c2ccccc2n1-c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194740
Phase Preclinical
Structure Type MOL
InChI Key NEXABUMCTWIWDJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
7.16
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H13F6NO3
MW 465.35
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.97 6.97 107.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.5 5.5 3197.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 107.0 nM 6.97 Inhibitory concentration against human peroxisome proliferator activated recepto... 16153845
Peroxisome proliferator-activated receptor alpha IC50 = 3197.0 nM 5.5 Inhibitory concentration against human peroxisome proliferator activated recepto... 16153845

Literature References

PubMed DOI Target Context # Activities
16153845 10.1016/j.bmcl.2005.08.002 Peroxisome proliferator-activated receptor gamma 2
16153845 10.1016/j.bmcl.2005.08.002 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine