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

CHEMBL331071

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
CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331071
Phase Preclinical
Structure Type MOL
InChI Key OZZBRLWUSGYQBE-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
5.74
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO5S
MW 489.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.39

Activity Summary

IC50 7 meas. best 7.72
EC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.72 7.72 19.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.72 7.385 19.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.05 7.05 90.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.78 6.78 167.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 19.0 nM 7.72 In vitro binding affinity against human peroxisome proliferator activated recept... 14505666
NON-PROTEIN TARGET IC50 = 19.0 nM 7.72 Inhibition of Peroxisome proliferator activated receptor gamma binding 15828840
Peroxisome proliferator-activated receptor gamma IC50 = 19.0 nM 7.72 Displacement of radio-labeled full agonist from PPARgamma receptor 21482446
Peroxisome proliferator-activated receptor alpha IC50 = 90.0 nM 7.05 In vitro binding affinity was tested towards human Peroxisome proliferator activ... 14505666
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Inhibition of Peroxisome proliferator activated receptor alpha binding 15828840
Peroxisome proliferator-activated receptor gamma EC50 = 167.0 nM 6.78 In vitro activity in human peroxisome proliferator activated receptor gamma-tran... 14505666
Peroxisome proliferator-activated receptor delta IC50 = 170.0 nM 6.77 In vitro binding affinity was tested towards human Peroxisome proliferator activ... 14505666

Literature References

PubMed DOI Target Context # Activities
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor alpha 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor delta 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor gamma 2
15828840 10.1021/jm049383s NON-PROTEIN TARGET 2
15828840 10.1021/jm049383s PPAR alpha/gamma 1
21482446 10.1016/j.ejmech.2011.03.040 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine