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

CHEMBL459972

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
CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459972
Phase Preclinical
Structure Type MOL
InChI Key CDBPVIZQDYDVOE-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
5.23
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClN3O2S
MW 379.91
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

EC50 4 meas. best 5.92
Kd 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.92 5.92 1200.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 5.89 5.89 1280.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.52 5.52 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 1200.0 nM 5.92 Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after ... 25022880
Peroxisome proliferator-activated receptor alpha EC50 = 1200.0 nM 5.92 Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to ... 30702885
Peroxisome proliferator-activated receptor gamma Kd = 1280.0 nM 5.89 Binding affinity to recombinant PPARgamma (unknown origin) by isothermal titrati... 30702885
Peroxisome proliferator-activated receptor gamma EC50 = 3000.0 nM 5.52 Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by ... 25022880
Peroxisome proliferator-activated receptor gamma EC50 = 3000.0 nM 5.52 Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to ... 30702885

Literature References

PubMed DOI Target Context # Activities
30702885 10.1021/acs.jmedchem.8b01848 Retinoic acid receptor RXR-alpha 3
30702885 10.1021/acs.jmedchem.8b01848 Peroxisome proliferator-activated receptor gamma 3
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor alpha 2
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor gamma 2
30702885 10.1021/acs.jmedchem.8b01848 Retinoic acid receptor RXR-beta 2
30702885 10.1021/acs.jmedchem.8b01848 Retinoic acid receptor RXR-gamma 2
30702885 10.1021/acs.jmedchem.8b01848 Peroxisome proliferator-activated receptor alpha 2
19053751 10.1021/jm801085s Prostaglandin E synthase 1
19053751 10.1021/jm801085s Prostaglandin G/H synthase 1 1
19053751 10.1021/jm801085s Prostaglandin G/H synthase 2 1
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor delta 1
30702885 10.1021/acs.jmedchem.8b01848 Peroxisome proliferator-activated receptor delta 1
30702885 10.1021/acs.jmedchem.8b01848 HepG2 1
30702885 10.1021/acs.jmedchem.8b01848 ADMET 1

Data from ChEMBL 36 via Core Engine