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Compound Detail

CHEMBL1947146

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COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1947146
Phase Preclinical
Structure Type MOL
InChI Key MHWFCZPGHYGQMR-CQSZACIVSA-N
1
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

493.9
MW (Da)
4.50
ALogP
8
HBA
1
HBD
108.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20ClN3O6
MW 493.90
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.18

Activity Summary

EC50 4 meas. best 8.1
IC50 1 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.1 7.8275 8.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.86 7.86 13.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.3 ml/mm/kg Rattus norvegicus
F 97.0 % Rattus norvegicus
T1/2 6.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 8.0 nM 8.1 Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 b... 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 11.0 nM 7.96 Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-4... 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 11.0 nM 7.96 Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by... 22070604
Peroxisome proliferator-activated receptor gamma IC50 = 13.7 nM 7.86 Binding affinity to human PPARgamma by scintillation proximity assay 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 51.1 nM 7.29 Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with ... 22070604

Literature References

PubMed DOI Target Context # Activities
22070604 10.1021/jm201061j Peroxisome proliferator-activated receptor gamma 11
22070604 10.1021/jm201061j Rattus norvegicus 4
22070604 10.1021/jm201061j Peroxisome proliferator-activated receptor alpha 1
22070604 10.1021/jm201061j Peroxisome proliferator-activated receptor delta 1
22070604 10.1021/jm201061j Mus musculus 1

Data from ChEMBL 36 via Core Engine