Detailed information for compound 1105111

Basic information

Technical information
  • TDR Targets ID: 1105111
  • Name: 3-(5-bromo-1,3-thiazol-2-yl)-1-[4-(6-fluoropy ridin-3-yl)-3-methylphenyl]sulfonylurea
  • MW: 471.324 | Formula: C16H12BrFN4O3S2
  • H donors: 2 H acceptors: 5 LogP: 4.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NS(=O)(=O)c1ccc(c(c1)C)c1ccc(nc1)F)Nc1ncc(s1)Br
  • InChi: 1S/C16H12BrFN4O3S2/c1-9-6-11(3-4-12(9)10-2-5-14(18)19-7-10)27(24,25)22-15(23)21-16-20-8-13(17)26-16/h2-8H,1H3,(H2,20,21,22,23)
  • InChiKey: MGILTQRFNXGDIM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(5-bromothiazol-2-yl)-1-[4-(6-fluoro-3-pyridyl)-3-methyl-phenyl]sulfonyl-urea
  • 3-(5-bromo-2-thiazolyl)-1-[4-(6-fluoro-3-pyridyl)-3-methylphenyl]sulfonylurea
  • 3-(5-bromo-1,3-thiazol-2-yl)-1-[4-(6-fluoropyridin-3-yl)-3-methyl-phenyl]sulfonyl-urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fructose-1,6-bisphosphatase 1 Starlite/ChEMBL References
Mus musculus fructose bisphosphatase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma congolense fructose-1,6-bisphosphate, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania mexicana fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Loa Loa (eye worm) fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Schistosoma japonicum ko:K03841 fructose-1,6-bisphosphatase I, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania donovani fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Candida albicans similar to S. cerevisiae FBP1 (YLR377C) Fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Neospora caninum Fructose-1 6-biphosphatase, related Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma brucei gambiense fructose-1,6-bisphosphate, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania braziliensis fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma brucei fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania major Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania infantum fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Schistosoma mansoni fructose-16-bisphosphatase-related Get druggable targets OG5_127400 All targets in OG5_127400
Toxoplasma gondii fructose-bisphospatase II Get druggable targets OG5_127400 All targets in OG5_127400
Echinococcus granulosus fructose 16 bisphosphatase 1 Get druggable targets OG5_127400 All targets in OG5_127400
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii fructose-bisphospatase I fructose bisphosphatase 1 338 aa 326 aa 29.4 %
Toxoplasma gondii fructose-bisphospatase I fructose-1,6-bisphosphatase 1 338 aa 326 aa 31.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii fructose-bisphospatase II 0.0378 0.5 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.5 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.5 0.5
Leishmania major 0.0378 0.5 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0378 0.5 0.5
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0378 0.5 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0378 0.5 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0378 0.5 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0378 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5 % Antidiabetic activity in C57BLKS db/db mouse assessed as reduction in glucose level at 100 mg/kg, po after 2 hrs relative to control ChEMBL. 19969452
Activity (functional) = 13 % Antidiabetic activity in C57BLKS db/db mouse assessed as reduction in glucose level at 100 mg/kg, po after 4 hrs relative to control ChEMBL. 19969452
Activity (functional) = 32 % Antidiabetic activity in db/db mouse assessed as reduction in glucose level at 100 mg/kg, po after 6 hrs relative to control ChEMBL. 19969452
Activity (functional) = 32 % Antidiabetic activity in C57BLKS db/db mouse assessed as reduction in glucose level at 100 mg/kg, po after 6 hrs relative to control ChEMBL. 19969452
CL (ADMET) = 0.1 ml/min/mg Intrinsic clearance in mouse at 2.5 mg/kg, iv ChEMBL. 19969452
Cmax (ADMET) = 220407 ng/ml Cmax in mouse plasma at 4.8 mg/kg ChEMBL. 19969452
EC50 (binding) = 10 uM Inhibition of FBPase in mouse liver ChEMBL. 19969452
F (ADMET) = 70 % Oral bioavailability in mouse at 4.8 mg/kg ChEMBL. 19969452
IC50 (binding) = 0.09 uM Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate ChEMBL. 19969452
IC50 (binding) = 0.13 uM Inhibition of FBPase in human liver ChEMBL. 19969452
T1/2 (ADMET) = 8.1 hr Half life in mouse at 4.8 mg/kg ChEMBL. 19969452
Vdss (ADMET) = 0.1 L/Kg Volume of distribution at steady state in mouse at 2.5 mg/kg, iv ChEMBL. 19969452

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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