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Compound Detail

CHEMBL5268646

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Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)C[C@H]2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268646
Phase Preclinical
Structure Type MOL
InChI Key HUAKZZAZJGNQFD-OAHLLOKOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.96
ALogP
5
HBA
1
HBD
56.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F3N3O2S
MW 463.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.65

Activity Summary

EC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.0 8.0 9.9 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.47 7.47 34.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.85 5.85 1400.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.85 5.85 1400.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 5.85 5.85 1400.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 9.9 nM 8.0 Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor delta EC50 = 34.0 nM 7.47 Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 1400.0 nM 5.85 Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 1400.0 nM 5.85 Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 1400.0 nM 5.85 Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 8000.0 nM 5.1 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