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

CHEMBL456321

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
Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456321
Phase Preclinical
Structure Type MOL
InChI Key XLPYVOTWAZIVLA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
2.15
ALogP
6
HBA
4
HBD
150.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O6S2
MW 496.61
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 7.66 7.4 22.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-1,6-bisphosphatase 1 IC50 = 22.0 nM 7.66 Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,... 18650089
Fructose-1,6-bisphosphatase 1 IC50 = 72.0 nM 7.14 Inhibition of human liver fructose-1,6-bisphosphatase 18650089

Literature References

PubMed DOI Target Context # Activities
18650089 10.1016/j.bmcl.2008.06.103 Fructose-1,6-bisphosphatase 1 2

Data from ChEMBL 36 via Core Engine