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Compound Detail

CHEMBL478725

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Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478725
Phase Preclinical
Structure Type MOL
InChI Key OZBCBUFVJIQFDB-DEOSSOPVSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.91
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O3
MW 410.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

EC50 3 meas. best 6.76
IC50 2 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.76 6.76 173.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.57 6.57 272.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.53 6.53 293.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.48 6.48 330.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 173.0 nM 6.76 Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactiva... 18394907
Peroxisome proliferator-activated receptor gamma EC50 = 272.0 nM 6.57 Agonist activity at mouse PPARgamma by chimeric transactivation assay 18394907
Peroxisome proliferator-activated receptor gamma IC50 = 293.0 nM 6.53 Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity... 18394907
Peroxisome proliferator-activated receptor alpha IC50 = 330.0 nM 6.48 Displacement of [3H2]nTZD4 from human PPARalpha by scintillation proximity assay 18394907
Peroxisome proliferator-activated receptor alpha EC50 = 1000.0 nM 6.0 Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactiva... 18394907

Literature References

PubMed DOI Target Context # Activities
18394907 10.1016/j.bmc.2008.03.043 Peroxisome proliferator-activated receptor gamma 4
18394907 10.1016/j.bmc.2008.03.043 Peroxisome proliferator-activated receptor alpha 4
18394907 10.1016/j.bmc.2008.03.043 Unchecked 1

Data from ChEMBL 36 via Core Engine