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Compound Detail

CHEMBL5277165

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Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C(C)C)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5277165
Phase Preclinical
Structure Type MOL
InChI Key RVZUBLMVVIWYLZ-NRFANRHFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
5.60
ALogP
5
HBA
1
HBD
56.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28F3N3O2S
MW 491.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

EC50 5 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.43 8.43 3.7 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 8.12 8.12 7.5 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.64 6.64 230.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.57 6.57 270.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 3.7 nM 8.43 Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor delta EC50 = 7.5 nM 8.12 Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 230.0 nM 6.64 Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 270.0 nM 6.57 Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 390.0 nM 6.41 Agonist activity at Gal4-fused human 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