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Compound Detail

CHEMBL124079

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CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124079
Phase Preclinical
Structure Type MOL
InChI Key KFQNDBBADLHQCZ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
6.01
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.46
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 C26H32F2N2O4
MW 474.55
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

EC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.22 8.22 6.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 7.92 7.92 12.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.92 6.92 120.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.1 6.1 790.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.85 5.85 1400.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 6.0 nM 8.22 Compound was tested for agonist activity on human Peroxisome proliferator activa... 10508427
Peroxisome proliferator-activated receptor gamma EC50 = 12.0 nM 7.92 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor alpha EC50 = 120.0 nM 6.92 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor delta EC50 = 790.0 nM 6.1 Compound was tested for agonist activity on human Peroxisome proliferator activa... 10508427
Peroxisome proliferator-activated receptor delta EC50 = 1400.0 nM 5.85 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor alpha EC50 = 1400.0 nM 5.85 Compound was tested for agonist activity on human Peroxisome proliferator activa... 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 2
10508427 10.1021/jm9903601 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine