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

CHEMBL3416764

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
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416764
Phase Preclinical
Structure Type MOL
InChI Key AZZXDJUUKNGRAK-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
4.75
ALogP
6
HBA
1
HBD
89.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F6N3O3S2
MW 523.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.90

Activity Summary

IC50 6 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.55 6.1167 284.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 284.0 nM 6.55 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 301.0 nM 6.52 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 423.0 nM 6.37 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 581.0 nM 6.24 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 949.0 nM 6.02 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 20 mins by TR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 10000.0 nM 5.0 Antagonist activity against pSG5-Gal4-tagged human PPAR-beta/delta ligand bindin... 25768705

Literature References

PubMed DOI Target Context # Activities
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor delta 5
25768705 10.1016/j.ejmech.2015.03.006 Peroxisome proliferator-activated receptor delta 3
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor alpha 2
25768705 10.1016/j.ejmech.2015.03.006 Peroxisome proliferator-activated receptor gamma 1
25768705 10.1016/j.ejmech.2015.03.006 Peroxisome proliferator-activated receptor alpha 1
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine