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Compound Detail

CHEMBL110295

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CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110295
Phase Preclinical
Structure Type MOL
InChI Key XAJQUFSHSHLOKC-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
6.98
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F6NO4
MW 489.41
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.38

Activity Summary

Ki 4 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.75 7.695 18.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.1 7.04 79.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha Ki = 18.0 nM 7.75 Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR ... 12951090
Peroxisome proliferator-activated receptor alpha Ki = 23.0 nM 7.64 Binding affinity towards human peroxisome proliferator activated receptor alpha ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 79.0 nM 7.1 Binding affinity towards human peroxisome proliferator activated receptor gamma ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 104.0 nM 6.98 Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR ... 12951090

Literature References

PubMed DOI Target Context # Activities
12951090 10.1016/s0960-894x(03)00702-9 Mus musculus 8
12951090 10.1016/s0960-894x(03)00702-9 Peroxisome proliferator-activated receptor alpha 2
12951090 10.1016/s0960-894x(03)00702-9 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine