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Compound Detail

CHEMBL4471853

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CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471853
Phase Preclinical
Structure Type MOL
InChI Key DDPKNKQENKAOOH-CYYJNZCTSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
6.62
ALogP
5
HBA
1
HBD
80.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClN2O4
MW 438.91
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

EC50 5 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.42 6.26 380.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.51 5.305 3100.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 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 = 380.0 nM 6.42 Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cell... 30996794
Peroxisome proliferator-activated receptor alpha EC50 = 790.0 nM 6.1 Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells ... 34213899
Peroxisome proliferator-activated receptor delta EC50 = 3100.0 nM 5.51 Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cell... 30996794
Peroxisome proliferator-activated receptor gamma EC50 = 3200.0 nM 5.5 Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells ... 34213899
Peroxisome proliferator-activated receptor delta EC50 = 8000.0 nM 5.1 Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells ... 34213899

Literature References

PubMed DOI Target Context # Activities
30996794 10.1021/acsmedchemlett.8b00574 Peroxisome proliferator-activated receptor alpha 3
30996794 10.1021/acsmedchemlett.8b00574 Peroxisome proliferator-activated receptor gamma 2
30996794 10.1021/acsmedchemlett.8b00574 Peroxisome proliferator-activated receptor delta 2
34213899 10.1021/acs.jmedchem.1c00810 Peroxisome proliferator-activated receptor delta 2
34213899 10.1021/acs.jmedchem.1c00810 Peroxisome proliferator-activated receptor gamma 2
34213899 10.1021/acs.jmedchem.1c00810 Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine