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Compound Detail

CHEMBL1946568

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C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946568
Phase Preclinical
Structure Type MOL
InChI Key OKAPTEQUUMALED-MRXNPFEDSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

547.0
MW (Da)
6.66
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26ClF3N2O4
MW 546.97
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.38

Activity Summary

EC50 4 meas. best 6.87
IC50 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.87 6.4725 135.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.79 6.79 161.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 135.0 nM 6.87 Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with ... 22070604
Peroxisome proliferator-activated receptor gamma IC50 = 161.0 nM 6.79 Binding affinity to human PPARgamma by scintillation proximity assay 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 440.0 nM 6.36 Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by... 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 460.0 nM 6.34 Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 b... 22070604
Peroxisome proliferator-activated receptor gamma EC50 = 480.0 nM 6.32 Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-4... 22070604

Literature References

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

Data from ChEMBL 36 via Core Engine