TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.552 | Formula: C13H17N3O4S4
H donors: 2 H acceptors: 4 LogP: 3.34 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(s1)SC
InChi: 1S/C13H17N3O4S4/c1-8-6-11(22-9(8)4-5-20-2)24(18,19)16-12(17)15-13-14-7-10(21-3)23-13/h6-7H,4-5H2,1-3H3,(H2,14,15,16,17)
InChiKey: UMTVKAYORCMVTN-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
Mus musculus	fructose bisphosphatase 1	Starlite/ChEMBL	References
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
Schistosoma mansoni	fructose-16-bisphosphatase-related	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
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
Loa Loa (eye worm)	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
Trypanosoma brucei	fructose-1,6-bisphosphatase	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 mexicana	fructose-1,6-bisphosphatase, 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
Leishmania donovani	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
Trypanosoma brucei gambiense	fructose-1,6-bisphosphate, cytosolic, 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
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, 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
Schistosoma japonicum	ko:K03841 fructose-1,6-bisphosphatase I, 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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0984	0.0908
Schistosoma mansoni	hypothetical protein	0.0037	0.0633	0.0555
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0419	0.0419
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0419	0.0378
Schistosoma mansoni	hypothetical protein	0.0077	0.1721	0.1652
Echinococcus granulosus	intermediate filament protein	0.0029	0.0419	0.0419
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0083	0.0083
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0984	0.0908
Brugia malayi	MH2 domain containing protein	0.0131	0.3197	0.3167
Schistosoma mansoni	transcription factor LCR-F1	0.0077	0.1721	0.1652
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.4975	0.1027
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0984	0.0908
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.737	1
Entamoeba histolytica	hypothetical protein	0.0077	0.1721	0.5
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0083	0.0083
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.737	1
Entamoeba histolytica	hypothetical protein	0.0077	0.1721	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0633	0.0633
Echinococcus granulosus	GPCR family 2	0.0017	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1107	0.1107
Echinococcus multilocularis	lamin dm0	0.0029	0.0419	0.0419
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0083	0.004
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0633	0.0593
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0083	0.0083
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.737	1
Echinococcus granulosus	lamin	0.0029	0.0419	0.0419
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1107	0.1069
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.737	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0043	0.0043
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0282	0.737	0.737
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.737	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.3197	0.3197
Schistosoma mansoni	lamin	0.0029	0.0419	0.0339
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0083	0.004
Entamoeba histolytica	hypothetical protein	0.0077	0.1721	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0984	0.0945
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0282	0.737	0.7359
Echinococcus multilocularis	musashi	0.0029	0.0419	0.0419
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0419	0.0419
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0083	0.0083
Echinococcus granulosus	lamin dm0	0.0029	0.0419	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0404
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0419	0.0419
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0077	0.1721	0.1721
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0984	0.0984
Trichomonas vaginalis	glucosylceramidase, putative	0.0282	0.737	1
Schistosoma mansoni	lamin	0.0029	0.0419	0.0339
Brugia malayi	hypothetical protein	0.0077	0.1721	0.1685
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1107	0.1069
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0984	0.0984
Entamoeba histolytica	hypothetical protein	0.0077	0.1721	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0984	0.0984
Echinococcus multilocularis	lamin	0.0029	0.0419	0.0419
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1107	0.1107
Onchocerca volvulus	Glucosylceramidase homolog	0.0185	0.4701	1
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0419	0.0339
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.3197	0.3197
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0083	0.0083
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0984	0.0984
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0077	0.1721	0.1721
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0984	0.0984
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.4975	0.1027
Brugia malayi	intermediate filament protein	0.0029	0.0419	0.0378

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 6.5 uM	Inhibition of FBPase in mouse liver	ChEMBL.	19969452
IC50 (binding)	= 0.18 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: CHEMBL573056

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 1074005