Detailed information for compound 952322

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.6 | Formula: C21H28N4O6S2
  • H donors: 4 H acceptors: 6 LogP: 2.57 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NS(=O)(=O)c1cccc(c1)C)NCCCCCNC(=O)NS(=O)(=O)c1cccc(c1)C
  • InChi: 1S/C21H28N4O6S2/c1-16-8-6-10-18(14-16)32(28,29)24-20(26)22-12-4-3-5-13-23-21(27)25-33(30,31)19-11-7-9-17(2)15-19/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,22,24,26)(H2,23,25,27)
  • InChiKey: XLPYVOTWAZIVLA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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
Trypanosoma brucei 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
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-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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.2645 0.4362
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.2645 0.4362
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Brugia malayi fructose-1,6-bisphosphatase 0.0189 0.6063 0.6063
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0617 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0617 0.1018
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0189 0.6063 0.6063
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0617 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0189 0.6063 0.6063
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0189 0.6063 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.2645 0.2645
Echinococcus multilocularis muscleblind protein 0.0299 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0617 0.0617
Schistosoma mansoni hypothetical protein 0.0036 0.0617 0.1018
Loa Loa (eye worm) hypothetical protein 0.0299 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0189 0.6063 0.6063
Toxoplasma gondii fructose-bisphospatase II 0.0189 0.6063 1
Loa Loa (eye worm) hypothetical protein 0.0299 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.2645 0.2645
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.2645 0.4362
Brugia malayi hypothetical protein 0.0036 0.0617 0.0617
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.007 0.183 0.3018
Leishmania major 0.0189 0.6063 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.2645 0.2645
Entamoeba histolytica hypothetical protein 0.0036 0.0617 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0189 0.6063 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Echinococcus multilocularis muscleblind protein 1 0.0299 1 1
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.007 0.183 0.3018
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0617 0.0617
Entamoeba histolytica hypothetical protein 0.0036 0.0617 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.007 0.183 0.3018
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.007 0.183 0.3018
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.2645 0.2645
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0189 0.6063 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.2645 0.2645
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0189 0.6063 1
Toxoplasma gondii fructose-bisphospatase I 0.007 0.183 0.3018
Echinococcus granulosus muscleblind protein 0.0299 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.2645 0.2645

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.022 uM Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate ChEMBL. 18650089
IC50 (binding) = 0.072 uM Inhibition of human liver fructose-1,6-bisphosphatase ChEMBL. 18650089

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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