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Compound Detail

CHEMBL125230

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CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125230
Phase Preclinical
Structure Type MOL
InChI Key VVLHLZMVXTZBDF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
7.29
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41FN2O4
MW 512.67
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.80

Activity Summary

EC50 5 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 7.28 7.28 53.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.82 6.82 150.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.0 6.0 1000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.8 5.8 1600.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 53.0 nM 7.28 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor alpha EC50 = 150.0 nM 6.82 Compound was tested for agonist activity on human Peroxisome proliferator activa... 10508427
Peroxisome proliferator-activated receptor gamma EC50 = 1000.0 nM 6.0 Compound was tested for its agonist activity against murine Peroxisome prolifera... 10508427
Peroxisome proliferator-activated receptor gamma EC50 = 1600.0 nM 5.8 Compound was tested for agonist activity on human Peroxisome proliferator activa... 10508427
Peroxisome proliferator-activated receptor delta EC50 = 23000.0 nM 4.64 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 2
10508427 10.1021/jm9903601 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine