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Compound Detail

CHEMBL435278

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CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435278
Phase Preclinical
Structure Type MOL
InChI Key YMWJDWJXIXITMD-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

581.9
MW (Da)
7.74
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.24
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 C28H28Cl3FN2O4
MW 581.90
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.26

Activity Summary

EC50 6 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.77 6.77 170.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.72 6.72 190.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.57 6.57 270.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 6.39 6.39 410.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 5.82 5.82 1500.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 170.0 nM 6.77 Agonist activity for Human PPAR alpha receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor delta EC50 = 190.0 nM 6.72 Agonist activity for Human PPAR delta receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor alpha EC50 = 270.0 nM 6.57 Agonist activity for murine PPAR alpha receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor delta EC50 = 410.0 nM 6.39 Agonist activity for murine PPAR delta receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 1500.0 nM 5.82 Agonist activity for murine PPAR gamma receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 2500.0 nM 5.6 Agonist activity for Human PPAR gamma receptor in transcriptional activation ass... 10691680

Literature References

PubMed DOI Target Context # Activities
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor delta 2

Data from ChEMBL 36 via Core Engine