Detailed information for compound 1087975

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.285 | Formula: C13H11BrN4O3S2
  • H donors: 2 H acceptors: 4 LogP: 3.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NS(=O)(=O)c1cn(c2c1cccc2)C)Nc1ncc(s1)Br
  • InChi: 1S/C13H11BrN4O3S2/c1-18-7-10(8-4-2-3-5-9(8)18)23(20,21)17-12(19)16-13-15-6-11(14)22-13/h2-7H,1H3,(H2,15,16,17,19)
  • InChiKey: NPDQVMSMJHIPDQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Leishmania major 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
Leishmania braziliensis fructose-1,6-bisphosphatase, cytosolic, 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
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 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
Echinococcus granulosus fructose 16 bisphosphatase 1 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
Schistosoma mansoni fructose-16-bisphosphatase-related 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
Leishmania infantum fructose-1,6-bisphosphatase, cytosolic, putative 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
Candida albicans similar to S. cerevisiae FBP1 (YLR377C) Fructose-1,6-bisphosphatase 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
Trypanosoma brucei fructose-1,6-bisphosphatase 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
Toxoplasma gondii fructose-bisphospatase II 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
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
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0453 0.0936
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.1132 0.1132
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.7119 1
Brugia malayi follicle stimulating hormone receptor 0.0273 0.505 0.505
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0041 0.0453 0.0453
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0453 0.0636
Echinococcus granulosus lamin 0.0029 0.0211 0.0211
Entamoeba histolytica hypothetical protein 0.0042 0.048 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.033 0.0464
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.4343 0.4343
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.033 0.033
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0314 0.0314
Echinococcus granulosus survival motor neuron protein 1 0.0524 1 1
Schistosoma mansoni intermediate filament proteins 0.0029 0.0211 0.0297
Echinococcus multilocularis lamin 0.0029 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0524 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0314 0.0441
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.048 0.048
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0453 0.0636
Onchocerca volvulus 0.0041 0.0453 0.0505
Echinococcus multilocularis survival motor neuron protein 1 0.0524 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.033 0.033
Mycobacterium tuberculosis Conserved protein 0.0041 0.0453 0.0936
Brugia malayi beta-lactamase 0.0041 0.0453 0.0453
Schistosoma mansoni hypothetical protein 0.0196 0.3509 0.4928
Schistosoma mansoni hypothetical protein 0.0196 0.3509 0.4928
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0211 0.0211
Echinococcus granulosus GPCR family 2 0.0035 0.033 0.033
Loa Loa (eye worm) hypothetical protein 0.0035 0.033 0.033
Brugia malayi hypothetical protein 0.0042 0.048 0.048
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1011 0.1421
Schistosoma mansoni hypothetical protein 0.0035 0.033 0.0464
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0378 0.7119 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.2421 0.34
Toxoplasma gondii fructose-bisphospatase I 0.0141 0.2421 0.34
Leishmania major hypothetical protein, conserved 0.0041 0.0453 0.0636
Mycobacterium tuberculosis Conserved protein 0.0041 0.0453 0.0936
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0314 0.0441
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.1823 0.1823
Echinococcus multilocularis lamin dm0 0.0029 0.0211 0.0211
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0453 0.0936
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.1011 0.1421
Toxoplasma gondii fructose-bisphospatase II 0.0378 0.7119 1
Trichomonas vaginalis set domain proteins, putative 0.0271 0.4992 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0453 0.0453
Schistosoma mansoni lamin 0.0029 0.0211 0.0297
Entamoeba histolytica hypothetical protein 0.0042 0.048 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0453 0.0453
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0263 0.4838 1
Schistosoma mansoni hypothetical protein 0.0035 0.033 0.0464
Brugia malayi beta-lactamase family protein 0.0041 0.0453 0.0453
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0453 0.0636
Onchocerca volvulus 0.0034 0.0314 0.0214
Brugia malayi intermediate filament protein 0.0029 0.0211 0.0211
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0453 0.0636
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0107 0.1753 0.1753
Loa Loa (eye worm) hypothetical protein 0.0041 0.0453 0.0453
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.1823 0.1823
Mycobacterium tuberculosis Conserved protein 0.0041 0.0453 0.0936
Brugia malayi fructose-1,6-bisphosphatase 0.0378 0.7119 0.7119
Loa Loa (eye worm) hypothetical protein 0.0034 0.0314 0.0314
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0378 0.7119 0.7119
Toxoplasma gondii ABC1 family protein 0.0041 0.0453 0.0636
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.048 0.0674
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.1011 0.1421
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0314 0.0441
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0314 0.0314
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0314 0.0314
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1011 0.1421
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0453 0.0936
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.033 0.033
Schistosoma mansoni lamin 0.0029 0.0211 0.0297
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0314 0.0441
Loa Loa (eye worm) hypothetical protein 0.0075 0.1132 0.1132
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.1011 0.2091
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0453 1
Leishmania major 0.0378 0.7119 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0041 0.0453 0.0453
Brugia malayi Pre-SET motif family protein 0.0034 0.0314 0.0314
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0141 0.2421 0.34
Loa Loa (eye worm) hypothetical protein 0.011 0.1823 0.1823
Entamoeba histolytica hypothetical protein 0.0042 0.048 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0453 0.0936
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0378 0.7119 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0211 0.0211
Schistosoma mansoni hypothetical protein 0.0075 0.1132 0.159
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.2421 0.34
Onchocerca volvulus 0.0041 0.0453 0.0505
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.033 0.033
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.033 0.033
Brugia malayi Pre-SET motif family protein 0.0238 0.4343 0.4343
Entamoeba histolytica hypothetical protein 0.0042 0.048 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0453 0.0636
Loa Loa (eye worm) hypothetical protein 0.0028 0.0201 0.0201
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0453 0.5
Onchocerca volvulus 0.0107 0.1753 0.3223
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0314 0.0441
Onchocerca volvulus 0.0271 0.4992 1
Schistosoma mansoni hypothetical protein 0.0107 0.1753 0.2462
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0378 0.7119 0.7119
Echinococcus multilocularis GPCR, family 2 0.0035 0.033 0.033
Loa Loa (eye worm) hypothetical protein 0.0029 0.0211 0.0211
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0453 0.0453
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.048 0.048
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1011 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1011 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0453 0.0453
Loa Loa (eye worm) beta-lactamase 0.0041 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0041 0.0453 0.0453
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.7119 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0378 0.7119 0.7119
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0453 0.0936
Schistosoma mansoni survival motor neuron protein 0.0107 0.1753 0.2462
Echinococcus multilocularis geminin 0.0196 0.3509 0.3509
Echinococcus granulosus lamin dm0 0.0029 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0041 0.0453 0.0453
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.1823 0.1823
Plasmodium vivax SET domain protein, putative 0.0034 0.0314 0.693
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1011 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0273 0.505 0.505
Echinococcus multilocularis musashi 0.0029 0.0211 0.0211
Mycobacterium leprae Probable lipase LipE 0.0041 0.0453 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.1011 0.1011
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.1011 0.1011
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0289 0.0289
Echinococcus granulosus intermediate filament protein 0.0029 0.0211 0.0211
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0141 0.2421 0.34
Schistosoma mansoni hypothetical protein 0.0035 0.033 0.0464
Brugia malayi beta-lactamase family protein 0.0041 0.0453 0.0453
Onchocerca volvulus 0.0041 0.0453 0.0505
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0453 0.0936
Echinococcus granulosus geminin 0.0196 0.3509 0.3509
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.033 0.033
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0453 0.0936
Schistosoma mansoni hypothetical protein 0.0042 0.048 0.0674
Brugia malayi Latrophilin receptor protein 2 0.0035 0.033 0.033

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 14 uM Inhibition of FBPase in mouse liver ChEMBL. 19969452
IC50 (binding) = 0.19 uM Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate ChEMBL. 19969452
IC50 (binding) = 0.39 uM Inhibition of FBPase in human liver 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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