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Compound Detail

CHEMBL5272996

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CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272996
Phase Preclinical
Structure Type MOL
InChI Key ZBKXSRSXIGZPCY-LJQANCHMSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.35
ALogP
5
HBA
1
HBD
56.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F3N3O2S
MW 477.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.52

Activity Summary

EC50 6 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.51 8.51 3.1 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 8.21 8.21 6.2 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 7.4 7.4 40.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.37 6.37 430.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.28 6.28 530.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 3.1 nM 8.51 Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor delta EC50 = 6.2 nM 8.21 Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 40.0 nM 7.4 Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 430.0 nM 6.37 Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 530.0 nM 6.28 Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 8500.0 nM 5.07 Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed ... 36840990

Literature References

PubMed DOI Target Context # Activities
36840990 10.1016/j.bmc.2023.117215 Peroxisome proliferator-activated receptor delta 4
36840990 10.1016/j.bmc.2023.117215 Peroxisome proliferator-activated receptor alpha 4
36840990 10.1016/j.bmc.2023.117215 Peroxisome proliferator-activated receptor gamma 4
36840990 10.1016/j.bmc.2023.117215 Unchecked 3
36840990 10.1016/j.bmc.2023.117215 PPAR delta/gamma 1

Data from ChEMBL 36 via Core Engine