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Compound Detail

CHEMBL5286386

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CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286386
Phase Preclinical
Structure Type MOL
InChI Key UBFZZQYNCOPFNS-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

476.9
MW (Da)
5.17
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClF3N2O3
MW 476.88
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.61

Activity Summary

IC50 4 meas. best 7.82
EC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.82 7.685 15.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.5 7.5 32.0 1
Unchecked
CHEMBL612545
 IC50 7.39 7.39 40.4 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 IC50 7.14 7.14 73.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 180000000.0 ng.hr.mL-1 Rattus norvegicus
AUC 1900.0 ng.hr.mL-1 Mus musculus
CL 15.5 mL.min-1.kg-1 Homo sapiens
CL 29.33 mL.min-1.kg-1 Rattus norvegicus
CL 93.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 3.2 nM Mus musculus
T1/2 0.19 hr Rattus norvegicus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 15.0 nM 7.82 Inverse agonist activity at human PPARgamma in human RT112/84 transfected with N... 36542958
Peroxisome proliferator-activated receptor gamma IC50 = 28.0 nM 7.55 Inverse agonist activity at human PPARgamma expressed in CHO cells co-expressing... 36542958
Peroxisome proliferator-activated receptor gamma EC50 = 32.0 nM 7.5 Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues)... 36542958
Unchecked IC50 = 40.4 nM 7.39 Antiproliferative activity against human UM-UC-9 assessed as inhibition of cell ... 36542958
Peroxisome proliferator-activated receptor gamma IC50 = 73.0 nM 7.14 Inverse agonist activity at PPARgamma in mouse 3T3-L1 adipocytes assessed as inh... 36542958

Literature References

PubMed DOI Target Context # Activities
36542958 10.1016/j.bmc.2022.117130 ADMET 11
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor gamma 10
36542958 10.1016/j.bmc.2022.117130 No relevant target 9
36542958 10.1016/j.bmc.2022.117130 Unchecked 2
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor alpha 2
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor delta 2
36542958 10.1016/j.bmc.2022.117130 Nuclear receptor subfamily 1 group I member 2 1
36542958 10.1016/j.bmc.2022.117130 Bile acid receptor 1
36542958 10.1016/j.bmc.2022.117130 Thyroid hormone receptor alpha 1
36542958 10.1016/j.bmc.2022.117130 Thyroid hormone receptor beta 1

Data from ChEMBL 36 via Core Engine