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Compound Detail

CHEMBL5267263

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Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267263
Phase Preclinical
Structure Type MOL
InChI Key NFAGOVIQVGGRKR-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

480.9
MW (Da)
5.71
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClF4N2O3
MW 480.85
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.19

Activity Summary

IC50 5 meas. best 8.38
EC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.38 8.295 4.2 2
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 IC50 8.06 8.06 8.7 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 IC50 7.71 7.71 19.4 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 IC50 4.83 4.83 14700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1600000000.0 ng.hr.mL-1 Rattus norvegicus
AUC 12000.0 ng.hr.mL-1 Mus musculus
CL 12.67 mL.min-1.kg-1 Homo sapiens
CL 28.83 mL.min-1.kg-1 Rattus norvegicus
CL 10.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 2100.0 nM Mus musculus
T1/2 4.8 hr Rattus norvegicus
Tmax 7.0 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 = 4.2 nM 8.38 Inverse agonist activity at human PPARgamma in human RT112/84 transfected with N... 36542958
Peroxisome proliferator-activated receptor gamma IC50 = 6.1 nM 8.21 Inverse agonist activity at human PPARgamma expressed in CHO cells co-expressing... 36542958
Peroxisome proliferator-activated receptor gamma IC50 = 8.7 nM 8.06 Inverse agonist activity at PPARgamma in mouse 3T3-L1 adipocytes assessed as inh... 36542958
Peroxisome proliferator-activated receptor gamma EC50 = 18.0 nM 7.75 Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues)... 36542958
Unchecked IC50 = 19.4 nM 7.71 Antiproliferative activity against human UM-UC-9 assessed as inhibition of cell ... 36542958
Nuclear receptor subfamily 1 group I member 2 IC50 = 14700.0 nM 4.83 Transactivation of human PXR in human HepG2 cells co-expressing luciferase gene ... 36542958

Literature References

PubMed DOI Target Context # Activities
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor gamma 12
36542958 10.1016/j.bmc.2022.117130 ADMET 11
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 Nuclear receptor subfamily 1 group I member 2 1
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor alpha 1
36542958 10.1016/j.bmc.2022.117130 Peroxisome proliferator-activated receptor delta 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