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Compound Detail

CHEMBL110408

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CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(CCc2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110408
Phase Preclinical
Structure Type MOL
InChI Key FPGBQKOCQJXRCD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
7.14
ALogP
5
HBA
1
HBD
85.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29F3N2O4
MW 526.56
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.55

Activity Summary

Ki 4 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.55 7.37 28.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 6.96 6.835 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha Ki = 28.0 nM 7.55 Binding affinity towards human peroxisome proliferator activated receptor alpha ... 12951090
Peroxisome proliferator-activated receptor alpha Ki = 65.0 nM 7.19 Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 110.0 nM 6.96 Binding affinity towards human peroxisome proliferator activated receptor gamma ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 197.0 nM 6.71 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 Peroxisome proliferator-activated receptor alpha 2
12951090 10.1016/s0960-894x(03)00702-9 Peroxisome proliferator-activated receptor gamma 2
12951090 10.1016/s0960-894x(03)00702-9 Mus musculus 1

Data from ChEMBL 36 via Core Engine