TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.336 | Formula: C13H10BrN3O3S3
H donors: 2 H acceptors: 4 LogP: 4.71 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NS(=O)(=O)c1cc2c(s1)ccc(c2)C)Nc1ncc(s1)Br
InChi: 1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18)
InChiKey: VUJCDWNPYWBSJU-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Schistosoma japonicum	ko:K03841 fructose-1,6-bisphosphatase I, 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
Trypanosoma brucei gambiense	fructose-1,6-bisphosphate, 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 cruzi	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
Leishmania braziliensis	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
Leishmania major		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
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	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
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
Trypanosoma brucei	fructose-1,6-bisphosphatase	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
Leishmania infantum	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 %
Toxoplasma gondii	fructose-bisphospatase I	fructose bisphosphatase 1	338 aa	326 aa	29.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0829	1
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0378	0.9404	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0122	0.013
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0064	0.0767
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0829	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0829	0.0881
Onchocerca volvulus		0.0028	0.0612	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0612	0.0651
Schistosoma mansoni	hypothetical protein	0.0036	0.0805	0.0805
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0378	0.9404	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0829	0.0881
Schistosoma mansoni	cpg binding protein	0.0028	0.0612	0.0612
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.012	0.0127
Toxoplasma gondii	fructose-bisphospatase I	0.0141	0.3436	0.3654
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0829	0.0881
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0378	0.9404	0.9404
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1467	0.1467
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0079	0.0079
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0033	0.0732	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0079	0.0079
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0079	0.0079
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0378	0.9404	0.9404
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.0829	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0079	0.0079
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0122	0.0122
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.1246	0.1325
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0079	0.0079
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Loa Loa (eye worm)	RNA binding protein	0.0062	0.1467	0.156
Entamoeba histolytica	hypothetical protein	0.0036	0.0805	0.971
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0033	0.0732	1
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0829	0.0829
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0064	0.0767
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0141	0.3436	0.3654
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.1407	0.1407
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0005	0.0005
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0829	0.0881
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0829	0.0829
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Toxoplasma gondii	fructose-bisphospatase II	0.0378	0.9404	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0612	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.1467	0.156
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0805	0.0805
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0064	0.0767
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0141	0.3436	0.3654
Brugia malayi	TAR-binding protein	0.0062	0.1467	0.156
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0829	0.0829
Entamoeba histolytica	hypothetical protein	0.0036	0.0805	0.971
Schistosoma mansoni	cpg binding protein	0.003	0.0652	0.0652
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0378	0.9404	1
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0141	0.3436	0.3654
Brugia malayi	Inositol-1	0.0037	0.0829	0.0881
Loa Loa (eye worm)	inositol-1	0.0037	0.0829	0.0881
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Echinococcus granulosus	cpg binding protein	0.003	0.0652	0.0652
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0805	0.0805
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0829	0.5
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0829	0.0829
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0064	0.0767
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1467	0.1467
Giardia lamblia	Hypothetical protein	0.0004	0	0.5
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0378	0.9404	1
Schistosoma mansoni	hypothetical protein	0.0402	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Entamoeba histolytica	hypothetical protein	0.0036	0.0805	0.971
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0378	0.9404	0.9404
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0064	0.0767
Brugia malayi	RNA binding protein	0.0062	0.1467	0.156
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0064	0.0767
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.1467	0.156
Echinococcus multilocularis	dnaJ subfamily B	0.0402	1	1
Schistosoma mansoni	cpg binding protein	0.003	0.0652	0.0652
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0122	0.0122
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0064	0.0767
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0829	1
Brugia malayi	fructose-1,6-bisphosphatase	0.0378	0.9404	1
Brugia malayi	hypothetical protein	0.0036	0.0805	0.0856
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1467	0.1467
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0064	0.0767
Echinococcus granulosus	tar DNA binding protein	0.0062	0.1467	0.1467
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1467	0.1467
Chlamydia trachomatis	3'(2'),5'-bisphosphate nucleotidase CysQ	0.0004	0	0.5
Echinococcus multilocularis	cpg binding protein	0.003	0.0652	0.0652
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1467	0.1467
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0805	0.0805
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0064	0.0767
Trichomonas vaginalis	helicase, putative	0.0006	0.0064	0.0767
Entamoeba histolytica	hypothetical protein	0.0036	0.0805	0.971
Leishmania major		0.0378	0.9404	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0829	0.0881
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0141	0.3436	0.3654
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.1467	0.156
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.1467	0.1467
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0829	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 18 uM	Inhibition of FBPase in mouse liver	ChEMBL.	19969452
IC50 (binding)	= 0.05 uM	Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate	ChEMBL.	19969452
IC50 (binding)	= 0.09 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

ChEMBL: CHEMBL590839

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1087974