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Compound Detail

CHEMBL5271479

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Cc1ccc(CC(=O)O)cc1OCCN1CCN(c2nc3ccc(Cl)cc3s2)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271479
Phase Preclinical
Structure Type MOL
InChI Key WGVWBIUWHHDYCY-INIZCTEOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
4.47
ALogP
6
HBA
1
HBD
65.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN3O3S
MW 460.00
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.78

Activity Summary

EC50 6 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.27 8.27 5.4 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.6 7.6 25.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.3 6.3 500.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.96 5.96 1100.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.85 5.85 1400.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 5.4 nM 8.27 Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor delta EC50 = 25.0 nM 7.6 Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 500.0 nM 6.3 Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 1100.0 nM 5.96 Agonist activity at Gal4-fused human PPAR-gamma 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 alpha EC50 = 4900.0 nM 5.31 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