TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.43 | Formula: C15H16F3N3O4S2
H donors: 3 H acceptors: 5 LogP: 3.14 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1nc(C)cc(c1)C(F)(F)F
InChi: 1S/C15H16F3N3O4S2/c1-8-5-13(26-11(8)3-4-22)27(24,25)21-14(23)20-12-7-10(15(16,17)18)6-9(2)19-12/h5-7,22H,3-4H2,1-2H3,(H2,19,20,21,23)
InChiKey: XJLSAOYWVLDVOS-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
Leishmania major		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	fructose-1,6-bisphosphatase	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
Brugia malayi	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 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
Leishmania mexicana	fructose-1,6-bisphosphatase, cytosolic, putative	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 braziliensis	fructose-1,6-bisphosphatase, 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
Candida albicans	similar to S. cerevisiae FBP1 (YLR377C) 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
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	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 donovani	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 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
Entamoeba histolytica	hypothetical protein	0.0076	0.0594	1
Schistosoma mansoni	alpha tubulin	0.0017	0.0052	0.0052
Echinococcus granulosus	Tubulin alpha 1 chain	0.0017	0.0052	0.0052
Echinococcus multilocularis	tubulin alpha chain	0.0017	0.0052	0.0052
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0204	0.041
Brugia malayi	isocitrate dehydrogenase	0.0033	0.0204	0.016
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0422	0.3761	1
Brugia malayi	alpha-tubulin	0.0017	0.0052	0.0008
Echinococcus multilocularis	tubulin alpha chain	0.0017	0.0052	0.0052
Leishmania major		0.0378	0.3356	0.8907
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0141	0.1184	0.3052
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0378	0.3356	0.8907
Echinococcus granulosus	tubulin subunit TubB	0.0017	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0052	0.0047
Toxoplasma gondii	fructose-bisphospatase I	0.0141	0.1184	0.3052
Onchocerca volvulus		0.0236	0.2056	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0125	0.0195
Loa Loa (eye worm)	tubulin alpha 2	0.0013	0.0016	0.0011
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0422	0.3761	1
Leishmania major	hypothetical protein, conserved	0.0025	0.0125	0.0195
Echinococcus multilocularis	tubulin subunit TubB	0.0017	0.0052	0.0052
Echinococcus granulosus	tubulin alpha chain	0.0017	0.0052	0.0052
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0033	0.0204	0.0199
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0378	0.3356	0.3356
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0033	0.0204	0.0204
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0013	0.0016	0.2326
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0.0052	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0017	0.0052	1
Brugia malayi	MH2 domain containing protein	0.0117	0.0969	0.0928
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0125	0.0195
Echinococcus multilocularis	tubulin alpha 1C chain	0.0017	0.0052	0.0052
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0017	0.0052	0.0052
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0.0052	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0033	0.0204	0.0204
Schistosoma mansoni	tubulin subunit alpha	0.0017	0.0052	0.0052
Echinococcus granulosus	tubulin alpha 3 chain	0.0017	0.0052	0.0052
Schistosoma mansoni	hypothetical protein	0.0076	0.0594	0.0594
Echinococcus multilocularis	geminin	0.0358	0.3175	0.3175
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0422	0.3761	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0033	0.0204	0.0204
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.0594	0.0594
Giardia lamblia	Alpha-tubulin	0.0017	0.0052	0.5
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0378	0.3356	0.3356
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0125	0.0195
Brugia malayi	tubulin alpha chain - mouse	0.0017	0.0052	0.0008
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0125	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0016	0.0011
Schistosoma mansoni	alpha tubulin	0.0017	0.0052	0.0052
Echinococcus granulosus	tubulin alpha 3 chain	0.0017	0.0052	0.0052
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.0594	0.0594
Schistosoma mansoni	tubulin subunit alpha	0.0017	0.0052	0.0052
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0141	0.1184	0.3052
Schistosoma mansoni	alpha tubulin	0.0017	0.0052	0.0052
Brugia malayi	tubulin alpha-2 chain	0.0017	0.0052	0.0008
Echinococcus multilocularis	peroxisome assembly protein 26	0.0017	0.0052	0.0052
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.0594	0.0594
Schistosoma mansoni	hypothetical protein	0.0358	0.3175	0.3175
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0422	0.3761	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0017	0.0052	1
Loa Loa (eye worm)	tubulin alpha chain	0.0017	0.0052	0.0047
Echinococcus granulosus	tubulin alpha chain	0.0017	0.0052	0.0052
Loa Loa (eye worm)	tubulin alpha 2	0.0013	0.0016	0.0011
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0.0052	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0033	0.0204	0.0204
Echinococcus granulosus	Tubulin alpha 1 chain	0.0017	0.0052	0.0052
Echinococcus granulosus	geminin	0.0358	0.3175	0.3175
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0013	0.0016	0.0011
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.0969	0.0964
Brugia malayi	hypothetical protein	0.0076	0.0594	0.0552
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0017	0.0052	1
Echinococcus granulosus	tubulin alpha chain	0.0017	0.0052	0.0052
Brugia malayi	Tubulin alpha chain	0.0017	0.0052	0.0008
Echinococcus multilocularis	hypothetical protein	0.0017	0.0052	0.0052
Schistosoma mansoni	hypothetical protein	0.0358	0.3175	0.3175
Toxoplasma gondii	fructose-bisphospatase II	0.0378	0.3356	0.8907
Echinococcus granulosus	tubulin alpha chain	0.0017	0.0052	0.0052
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0204	0.041
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0125	0.0195
Echinococcus multilocularis	tubulin alpha 3 chain	0.0017	0.0052	0.0052
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0033	0.0204	0.041
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0422	0.3761	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0204	0.041
Loa Loa (eye worm)	pax transcription factor protein 2	0.0236	0.2056	0.2052
Brugia malayi	fructose-1,6-bisphosphatase	0.0378	0.3356	0.3326
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0204	0.0204
Loa Loa (eye worm)	tubulin alpha chain	0.0017	0.0052	0.0047
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0378	0.3356	0.3356
Echinococcus multilocularis	tubulin alpha chain	0.0017	0.0052	0.0052
Entamoeba histolytica	hypothetical protein	0.0076	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0125	0.0119
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0378	0.3356	0.3352
Echinococcus granulosus	tubulin alpha 1C chain	0.0017	0.0052	0.0052
Brugia malayi	Pax transcription factor protein 2	0.0236	0.2056	0.2021
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0017	0.0052	0.0052
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0.0052	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0.0052	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0033	0.0204	0.041
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0204	0.0204
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0141	0.1184	0.3052
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0141	0.1184	0.3052
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0033	0.0204	0.041
Giardia lamblia	Alpha-tubulin	0.0017	0.0052	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.0969	0.0964
Echinococcus multilocularis	tubulin alpha 3 chain	0.0017	0.0052	0.0052
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0378	0.3356	0.8907
Echinococcus multilocularis	tubulin alpha chain	0.0017	0.0052	0.0052
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0378	0.3356	0.8907
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0422	0.3761	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0204	0.041
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0204	0.041
Brugia malayi	hypothetical protein	0.0025	0.0125	0.008
Loa Loa (eye worm)	alpha-tubulin	0.0017	0.0052	0.0047
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0033	0.0204	0.041
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0125	0.0195
Schistosoma mansoni	tubulin subunit alpha	0.0017	0.0052	0.0052
Echinococcus multilocularis	tubulin alpha 1C chain	0.0017	0.0052	0.0052
Brugia malayi	Tubulin alpha-2 chain	0.0017	0.0052	0.0008
Brugia malayi	Isocitrate dehydrogenase	0.0033	0.0204	0.016
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0204	0.0204
Echinococcus granulosus	tubulin alpha chain	0.0017	0.0052	0.0052
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0017	0.0052	0.0052
Entamoeba histolytica	hypothetical protein	0.0076	0.0594	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0017	0.0052	0.0047
Brugia malayi	Tubulin alpha-2 chain	0.0017	0.0052	0.0008
Entamoeba histolytica	hypothetical protein	0.0076	0.0594	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0017	0.0052	0.0052
Echinococcus multilocularis	tubulin alpha chain	0.0017	0.0052	0.0052
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0125	0.0195
Echinococcus granulosus	alpha tubulin	0.0017	0.0052	0.0052
Loa Loa (eye worm)	alpha-tubulin	0.0017	0.0052	0.0047
Echinococcus granulosus	peroxisome assembly protein 26	0.0017	0.0052	0.0052
Echinococcus granulosus	Tubulin alpha 1 chain	0.0017	0.0052	0.0052
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0.0052	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 8 %	Antidiabetic activity in db/db C57BLKS mouse assessed as reduction of liver glycogen level at 100 mg/kg, po administered 4 hrs after food removal measured after 6 hrs postdose relative to control	ChEMBL.	21550236
Activity (functional)	= 36 %	Antidiabetic activity in db/db C57BLKS mouse assessed as reduction of plasma glucose level at 100 mg/kg, po administered 4 hrs after food removal measured after 6 hrs postdose relative to control	ChEMBL.	21550236
Activity (functional)	= 16.79 mM	Antidiabetic activity in db/db C57BLKS mouse assessed as reduction of plasma glucose level at 100 mg/kg, po administered 4 hrs after food removal measured after 6 hrs postdose (Rbv = 23.84 +/- 0.98 mM)	ChEMBL.	21550236
Activity (functional)	= 18.86 mM	Antidiabetic activity in db/db C57BLKS mouse assessed as reduction of plasma glucose level at 100 mg/kg, po administered 4 hrs after food removal measured after 4 hrs postdose (Rbv = 26.58 +/- 1.09 mM)	ChEMBL.	21550236
Activity (functional)	= 23.68 mM	Antidiabetic activity in db/db C57BLKS mouse assessed as reduction of plasma glucose level at 100 mg/kg, po administered 4 hrs after food removal measured after 2 hrs postdose (Rbv = 22.73 +/- 0.73 mM)	ChEMBL.	21550236
Cp (ADMET)	= 6799 ng/ml	Plasma concentration in mouse after 6 hrs	ChEMBL.	21550236
EC50 (functional)	= 8.3 uM	Reduction of glucose production in mouse hepatocytes after 6 hrs by glucose oxidase assay	ChEMBL.	21550236
IC50 (binding)	= 0.35 uM	Inhibition of human liver fructose-1,6-bisphosphatase	ChEMBL.	21550236
IC50 (binding)	= 4 uM	Inhibition of mouse liver fructose-1,6-bisphosphatase	ChEMBL.	21550236

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	21550236

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: CHEMBL1778558

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 1516806