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Compound Detail

CHEMBL458056

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

Basic Information

ChEMBL ID CHEMBL458056
Phase Preclinical
Structure Type MOL
InChI Key STZYRUHZZBAWLL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
2.36
ALogP
8
HBA
4
HBD
150.5
PSA (Ų)
0.25
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 C20H26N4O6S4
MW 546.72
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 7.92 7.73 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-1,6-bisphosphatase 1 IC50 = 12.0 nM 7.92 Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,... 18650089
Fructose-1,6-bisphosphatase 1 IC50 = 29.0 nM 7.54 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