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Compound Detail

CHEMBL595067

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Cc1ccc(S(=O)(=O)NC(=O)/N=c2/[nH]cc(Br)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595067
Phase Preclinical
Structure Type MOL
InChI Key XFLQMYNYRPUILJ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.3
MW (Da)
2.15
ALogP
4
HBA
2
HBD
91.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10BrN3O3S2
MW 376.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 6.42
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 6.42 6.23 380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-1,6-bisphosphatase 1 IC50 = 380.0 nM 6.42 Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate 19969452
Fructose-1,6-bisphosphatase 1 IC50 = 920.0 nM 6.04 Inhibition of FBPase in human liver 19969452

Literature References

PubMed DOI Target Context # Activities
19969452 10.1016/j.bmcl.2009.11.093 Fructose-1,6-bisphosphatase 1 3

Data from ChEMBL 36 via Core Engine