Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5271038

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271038
Phase Preclinical
Structure Type MOL
InChI Key GBAXCPGBQNNUHB-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

518.9
MW (Da)
4.48
ALogP
5
HBA
2
HBD
83.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClF3N4O3
MW 518.92
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -2.23

Activity Summary

IC50 4 meas. best 8.08
EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.08 7.965 8.3 2
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 IC50 7.62 7.62 24.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.16 7.16 69.0 1
Unchecked
CHEMBL612545
 IC50 7.01 7.01 98.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 350000000.0 ng.hr.mL-1 Rattus norvegicus
AUC 520.0 ng.hr.mL-1 Mus musculus
CL 14.67 mL.min-1.kg-1 Homo sapiens
CL 42.5 mL.min-1.kg-1 Rattus norvegicus
CL 46.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 73.0 nM Mus musculus
T1/2 0.21 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 = 8.3 nM 8.08 Inverse agonist activity at human PPARgamma in human RT112/84 transfected with N... 36542958
Peroxisome proliferator-activated receptor gamma IC50 = 14.0 nM 7.85 Inverse agonist activity at human PPARgamma expressed in CHO cells co-expressing... 36542958
Peroxisome proliferator-activated receptor gamma IC50 = 24.0 nM 7.62 Inverse agonist activity at PPARgamma in mouse 3T3-L1 adipocytes assessed as inh... 36542958
Peroxisome proliferator-activated receptor gamma EC50 = 69.0 nM 7.16 Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues)... 36542958
Unchecked IC50 = 98.3 nM 7.01 Antiproliferative activity against human UM-UC-9 assessed as inhibition of cell ... 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 9
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