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Compound Detail

CHEMBL5281528

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C[C@@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281528
Phase Preclinical
Structure Type MOL
InChI Key KPLTXOWOJNWKCJ-CQSZACIVSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
4.82
ALogP
6
HBA
1
HBD
65.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2N3O3S
MW 480.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.84

Activity Summary

EC50 6 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.8 7.8 16.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.33 7.33 47.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.7 6.7 200.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.36 6.36 440.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.05 6.05 900.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 16.0 nM 7.8 Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor delta EC50 = 47.0 nM 7.33 Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 200.0 nM 6.7 Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 440.0 nM 6.36 Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 900.0 nM 6.05 Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 3200.0 nM 5.5 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