TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.298 | Formula: C14H18N5O4P
H donors: 3 H acceptors: 6 LogP: 0.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ncnc2c1nc(n2CC(C)(C)C)c1coc(c1)P(=O)(O)O
InChi: 1S/C14H18N5O4P/c1-14(2,3)6-19-12(8-4-9(23-5-8)24(20,21)22)18-10-11(15)16-7-17-13(10)19/h4-5,7H,6H2,1-3H3,(H2,15,16,17)(H2,20,21,22)
InChiKey: NMDSHIWYNISQGY-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	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
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
Trypanosoma brucei gambiense	fructose-1,6-bisphosphate, 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
Brugia malayi	fructose-1,6-bisphosphatase	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
Toxoplasma gondii	fructose-bisphospatase II	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
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 major		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 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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1352	0.1684
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0144	0.4014	0.5456
Echinococcus granulosus	WGR domain containing protein	0.0045	0.0738	0.1045
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1352	0.1684
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.1028	0.0668
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1352	0.1004
Echinococcus granulosus	survival motor neuron protein 1	0.0236	0.7063	1
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0189	0.5503	0.5323
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0189	0.5503	1
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0079	0.1873	0.316
Brugia malayi	RNA binding protein	0.0063	0.1352	0.1684
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0079	0.1873	0.1546
Echinococcus granulosus	SAM and MBT domain containing protein	0.0053	0.1028	0.1456
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.015	0.42	0.7544
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0189	0.5503	0.7675
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.007	0.1583	0.2614
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0907	0.1036
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0144	0.4014	0.3773
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.3165	0.4324
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1352	0.1684
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0189	0.5503	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1352	0.1004
Loa Loa (eye worm)	hypothetical protein	0.0236	0.7063	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1352	0.1004
Brugia malayi	mbt repeat family protein	0.0053	0.1028	0.1213
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0907	0.1036
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1352	0.1489
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.007	0.1583	0.2614
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0386	0.0278
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0195	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1352	0.1004
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0079	0.1873	0.316
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0053	0.1028	0.0668
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0195	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1273	0.1569
Brugia malayi	WGR domain containing protein	0.0144	0.4014	0.5559
Loa Loa (eye worm)	hypothetical protein	0.005	0.0907	0.1036
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0853	0.0958
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0079	0.1873	0.2265
Brugia malayi	mbt repeat family protein	0.0053	0.1028	0.1213
Loa Loa (eye worm)	MBCTL1	0.0061	0.1273	0.1569
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0053	0.1028	1
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.007	0.1583	0.2614
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0079	0.1873	0.316
Brugia malayi	MH2 domain containing protein	0.0118	0.3165	0.4324
Echinococcus multilocularis	polycomb protein SCMH1	0.0053	0.1028	0.1007
Schistosoma mansoni	hypothetical protein	0.0048	0.0853	0.0486
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0068	0.152	0.118
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.007	0.1583	0.2614
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1352	0.1914
Echinococcus granulosus	poly adp ribose polymerase 2	0.0079	0.1873	0.2651
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0144	0.4014	0.5682
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0211	0.6223	0.881
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0061	0.1273	0.0922
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0211	0.6223	0.8747
Onchocerca volvulus		0.0053	0.1028	1
Leishmania major		0.0189	0.5503	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.3165	0.4324
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.1028	0.0668
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0061	0.1273	0.1569
Echinococcus granulosus	polycomb protein SCMH1	0.0053	0.1028	0.1456
Loa Loa (eye worm)	hypothetical protein	0.011	0.2879	0.3907
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1028	0.1213
Loa Loa (eye worm)	mbt repeat family protein	0.0053	0.1028	0.1213
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.0144	0.4014	1
Echinococcus granulosus	poly (ADP ribose) polymerase	0.0045	0.0738	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0079	0.1873	0.2442
Brugia malayi	TAR-binding protein	0.0063	0.1352	0.1684
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0061	0.1273	0.1372
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1352	0.1684
Echinococcus granulosus	histone acetyltransferase MYST2	0.0061	0.1273	0.1802
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0195	0.5
Toxoplasma gondii	fructose-bisphospatase I	0.007	0.1583	0.2614
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0907	0.1036
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1352	0.1004
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0189	0.5503	1
Brugia malayi	hypothetical protein	0.0236	0.7063	1
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0189	0.5503	0.7791
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0053	0.1028	0.1007
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.0057	0.1135	0.1367
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0061	0.1273	0.1372
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0061	0.1273	0.1802
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0386	0.0278
Echinococcus multilocularis	survival motor neuron protein 1	0.0236	0.7063	1
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0853	0.0486
Brugia malayi	WGR domain containing protein	0.0079	0.1873	0.2442
Brugia malayi	fructose-1,6-bisphosphatase	0.0189	0.5503	0.7728
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0189	0.5503	0.7728
Toxoplasma gondii	fructose-bisphospatase II	0.0189	0.5503	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry	ChEMBL.	19348494
Inhibition (binding)	> 25 %	Inhibition of human liver FBPase expressed in Escherichia coli at 10 uM by spectrophotometry	ChEMBL.	19348494

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: CHEMBL520998

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 1017796