TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.3 | Formula: C17H13N3O8
H donors: 3 H acceptors: 7 LogP: 1.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(c(c1)C(=O)O)O
InChi: 1S/C17H13N3O8/c21-12-3-1-9(5-11(12)16(25)26)13-4-2-10(28-13)6-18-20-7-14(22)19(17(20)27)8-15(23)24/h1-6,21H,7-8H2,(H,23,24)(H,25,26)/b18-6+
InChiKey: FASHAXPGNUNTQD-NGYBGAFCSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	RNA binding protein	0.0064	0.2086	0.3378
Schistosoma mansoni	aldehyde dehydrogenase	0.0044	0.133	0.4831
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0072	0.2426	1
Brugia malayi	hypothetical protein	0.0078	0.2648	0.4289
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0044	0.133	0.4494
Plasmodium falciparum	glutathione reductase	0.0059	0.1903	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0479	0.0776
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2086	0.7578
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0072	0.2426	1
Onchocerca volvulus	Netrin receptor homolog	0.0017	0.0308	0.0498
Echinococcus multilocularis	netrin receptor unc 5	0.0017	0.0308	0.05
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.002	0.0435	0.1579
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Schistosoma mansoni	survival motor neuron protein	0.0035	0.0985	0.358
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0087	0.2997	0.4855
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.002	0.0435	0.0704
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0022	0.0479	0.174
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0044	0.133	0.4494
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.1036	0.1678
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.2086	0.3378
Loa Loa (eye worm)	glutathione reductase	0.0059	0.1903	0.3082
Brugia malayi	Pre-SET motif family protein	0.0022	0.0479	0.0776
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.2086	0.3378
Onchocerca volvulus		0.0035	0.0985	0.1592
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0044	0.133	0.2154
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2086	0.7578
Echinococcus granulosus	netrin receptor unc 5	0.0017	0.0308	0.05
Brugia malayi	Death domain containing protein	0.0017	0.0308	0.05
Onchocerca volvulus		0.0078	0.2648	0.4278
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0017	0.0314	0.1141
Trichomonas vaginalis	set domain proteins, putative	0.0171	0.6185	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0148	0.5326	0.5114
Schistosoma mansoni	ankyrin 23/unc44	0.0017	0.0308	0.112
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0022	0.0479	0.174
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0022	0.0479	0.0301
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0022	0.0479	0.174
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0015	0.0228	0.0369
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0015	0.0228	0.0369
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0017	0.0308	0.05
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0017	0.0308	0.05
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0072	0.2426	1
Brugia malayi	Protein kinase domain containing protein	0.0017	0.0308	0.05
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0021	0.0449	0.0727
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0059	0.1903	0.7372
Brugia malayi	bZIP transcription factor family protein	0.01	0.3466	0.5615
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2086	0.7578
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.002	0.0435	0.0704
Brugia malayi	hypothetical protein	0.0036	0.1036	0.1678
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.01	0.3466	0.5615
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.002	0.0435	0.0704
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0044	0.133	0.4494
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Echinococcus multilocularis	survival motor neuron protein 1	0.017	0.6173	1
Loa Loa (eye worm)	RNA binding protein	0.0064	0.2086	0.3378
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.002	0.0435	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.2086	0.3378
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0148	0.5326	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.01	0.3466	0.5615
Brugia malayi	glutathione reductase	0.0059	0.1903	0.3082
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0314	0.0508
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0022	0.0479	0.0776
Brugia malayi	Pre-SET motif family protein	0.015	0.5392	0.8734
Plasmodium vivax	glutathione reductase, putative	0.0059	0.1903	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0985	0.358
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.002	0.0435	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.1036	0.1678
Plasmodium falciparum	thioredoxin reductase	0.0059	0.1903	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0044	0.133	0.2154
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2086	0.7578
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Brugia malayi	hypothetical protein	0.017	0.6173	1
Echinococcus multilocularis	jun protein	0.01	0.3466	0.5615
Schistosoma mansoni	aldehyde dehydrogenase	0.0044	0.133	0.4831
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.1036	0.3764
Schistosoma mansoni	hypothetical protein	0.0036	0.1036	0.3764
Schistosoma mansoni	hypothetical protein	0.0017	0.0308	0.112
Schistosoma mansoni	jun-related protein	0.0081	0.2752	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Brugia malayi	TAR-binding protein	0.0064	0.2086	0.3378
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0087	0.2997	0.4855
Loa Loa (eye worm)	thioredoxin reductase	0.0059	0.1903	0.3082
Brugia malayi	Uncoordinated protein 44	0.0017	0.0308	0.05
Leishmania major	trypanothione reductase	0.0059	0.1903	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0044	0.133	0.6096
Echinococcus granulosus	Ankyrin	0.0017	0.0314	0.0508
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.015	0.5392	0.8734
Echinococcus granulosus	survival motor neuron protein 1	0.017	0.6173	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0148	0.5326	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0044	0.133	0.6096
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0017	0.0308	0.05
Echinococcus granulosus	jun protein	0.01	0.3466	0.5615
Trypanosoma cruzi	trypanothione reductase, putative	0.0059	0.1903	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Onchocerca volvulus		0.0171	0.619	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0148	0.5326	1
Schistosoma mansoni	netrin receptor unc5	0.0017	0.0308	0.112
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0022	0.0479	0.0776
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0022	0.0479	0.174
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.2086	0.3378
Plasmodium vivax	thioredoxin reductase, putative	0.0059	0.1903	1
Echinococcus granulosus	death domain containing protein	0.0017	0.0308	0.05
Brugia malayi	Thioredoxin reductase	0.0059	0.1903	0.3082
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0035	0.0985	0.1596
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0044	0.133	0.4494
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0059	0.1903	0.3082
Loa Loa (eye worm)	hypothetical protein	0.017	0.6173	1
Onchocerca volvulus		0.0022	0.0479	0.0774
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.0308	0.05
Echinococcus multilocularis	Ankyrin	0.0017	0.0314	0.0508
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.2086	0.7578
Toxoplasma gondii	thioredoxin reductase	0.0059	0.1903	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0022	0.0479	0.0776
Echinococcus granulosus	tar DNA binding protein	0.0064	0.2086	0.3378
Loa Loa (eye worm)	hypothetical protein	0.0097	0.3362	0.5445
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0148	0.5326	0.8507
Plasmodium vivax	SET domain protein, putative	0.0022	0.0479	0.0301
Trypanosoma brucei	trypanothione reductase	0.0059	0.1903	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0308	0.05
Schistosoma mansoni	hypothetical protein	0.0081	0.2752	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0059	0.1903	0.3082
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.002	0.0435	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 36 uM	Inhibition of lymphoid specific tyrosine phosphatase (unknown origin)	ChEMBL.	18434147
IC50 (binding)	= 36 uM	Inhibition of lymphoid specific tyrosine phosphatase (unknown origin)	ChEMBL.	18434147

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 509261