Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5278648

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278648
Phase Preclinical
Structure Type MOL
InChI Key VEWDWCKHTFNUTA-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

479.4
MW (Da)
6.16
ALogP
5
HBA
1
HBD
62.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24Cl2N2O3S
MW 479.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

EC50 5 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.72 7.72 19.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.33 7.33 47.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.0 6.0 1000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.85 5.85 1400.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 19.0 nM 7.72 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 = 1000.0 nM 6.0 Agonist activity at Gal4-fused mouse PPAR-gamma 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 alpha EC50 = 3600.0 nM 5.44 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