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Compound Detail

CHEMBL124842

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CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124842
Phase Preclinical
Structure Type MOL
InChI Key BZPYOMQCTNFFHL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
6.25
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34F2N2O4
MW 476.56
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

EC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 8.0 8.0 10.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.7 6.7 200.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.4 6.4 400.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.1 6.1 790.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 10.0 nM 8.0 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor gamma EC50 = 200.0 nM 6.7 Compound was tested for agonist activity on human Peroxisome proliferator activa... 10508427
Peroxisome proliferator-activated receptor gamma EC50 = 400.0 nM 6.4 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor alpha EC50 = 790.0 nM 6.1 Compound was tested for agonist activity on human Peroxisome proliferator activa... 10508427
Peroxisome proliferator-activated receptor delta EC50 = 3200.0 nM 5.5 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427

Literature References

PubMed DOI Target Context # Activities
10508427 10.1021/jm9903601 Peroxisome proliferator-activated receptor alpha 2
10508427 10.1021/jm9903601 Peroxisome proliferator-activated receptor gamma 2
10508427 10.1021/jm9903601 Peroxisome proliferator-activated receptor delta 1
10508427 10.1021/jm9903601 Rattus norvegicus 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine