TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.296 | Formula: C15H15N3O6
H donors: 3 H acceptors: 6 LogP: 2 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(C(=O)O)NC(=O)C(=O)c1c[nH]c2c1cc(cc2)[N+](=O)[O-])C
InChi: 1S/C15H15N3O6/c1-7(2)12(15(21)22)17-14(20)13(19)10-6-16-11-4-3-8(18(23)24)5-9(10)11/h3-7,12,16H,1-2H3,(H,17,20)(H,21,22)
InChiKey: REPMCDBPJIMPMO-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

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
Echinococcus granulosus	protein jagged 2	0.007	0.0276	0.0034
Echinococcus granulosus	slit 2 protein	0.007	0.0276	0.0034
Schistosoma mansoni	laminin gamma-3 chain	0.007	0.0276	0.0276
Brugia malayi	Cadherin domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	blistered cuticle protein 3	0.0294	0.425	1
Onchocerca volvulus		0.007	0.0276	0.0648
Schistosoma mansoni	hypothetical protein	0.0108	0.0951	0.0951
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0097	0.0753	0.0753
Brugia malayi	EGF-like domain containing protein	0.007	0.0276	0.0648
Schistosoma mansoni	hypothetical protein	0.007	0.0276	0.0276
Schistosoma mansoni	notch	0.007	0.0276	0.0276
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0322	0.4732	0.4601
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Onchocerca volvulus		0.0294	0.425	1
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Schistosoma mansoni	hypothetical protein	0.007	0.0276	0.0276
Echinococcus granulosus	protein jagged 1	0.007	0.0276	0.0034
Echinococcus granulosus	nmda type glutamate receptor	0.0264	0.3714	0.3558
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0322	0.4732	0.4601
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0108	0.0951	0.0726
Echinococcus granulosus	peroxidasin	0.0294	0.425	0.4107
Echinococcus granulosus	delta-like protein 1	0.007	0.0276	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Brugia malayi	Delta serrate ligand family protein	0.007	0.0276	0.0648
Echinococcus granulosus	glutamate receptor 2	0.0322	0.4732	0.4601
Schistosoma mansoni	peroxidasin	0.0294	0.425	0.425
Echinococcus granulosus	notch	0.007	0.0276	0.0034
Schistosoma mansoni	ets-related	0.0247	0.3403	0.3403
Brugia malayi	notch-like transmembrane receptor	0.007	0.0276	0.0648
Echinococcus multilocularis	neurogenic locus notch protein	0.007	0.0276	0.0034
Echinococcus multilocularis	glutamate receptor 2	0.0292	0.4199	0.4055
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0753	0.1275
Schistosoma mansoni	gabp alpha	0.0081	0.048	0.048
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0565	0.9035	0.9011
Echinococcus multilocularis	slit 2 protein	0.007	0.0276	0.0034
Echinococcus granulosus	neural cadherin	0.007	0.0276	0.0034
Echinococcus multilocularis	survival motor neuron protein 1	0.0265	0.3733	0.3577
Schistosoma mansoni	notch	0.007	0.0276	0.0276
Brugia malayi	GCC2 and GCC3 family protein	0.007	0.0276	0.0648
Echinococcus granulosus	survival motor neuron protein 1	0.0265	0.3733	0.3577
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Loa Loa (eye worm)	animal heme peroxidase	0.0294	0.425	1
Echinococcus granulosus	fibropellin Ia	0.007	0.0276	0.0034
Brugia malayi	EGF-like domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Loa Loa (eye worm)	animal heme peroxidase	0.0294	0.425	1
Brugia malayi	EGF-like domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Echinococcus granulosus	glutamate receptor NMDA	0.0156	0.1806	0.1602
Echinococcus multilocularis	glutamate receptor NMDA	0.0156	0.1806	0.1602
Schistosoma mansoni	glutamate receptor AMPA	0.0292	0.4199	0.4199
Brugia malayi	Glutamate receptor 1 precursor	0.0292	0.4199	0.9879
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Schistosoma mansoni	notch	0.007	0.0276	0.0276
Echinococcus multilocularis	protein jagged 1	0.007	0.0276	0.0034
Onchocerca volvulus	Chorion peroxidase homolog	0.0294	0.425	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0068	0.0243	0.5
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Echinococcus multilocularis	glutamate receptor 2	0.0322	0.4732	0.4601
Onchocerca volvulus	Peroxidasin homolog	0.0294	0.425	1
Echinococcus granulosus	neurogenic locus protein delta	0.007	0.0276	0.0034
Brugia malayi	hypothetical protein	0.0294	0.425	1
Echinococcus multilocularis	neurogenic locus protein delta	0.007	0.0276	0.0034
Brugia malayi	EGF-like domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Schistosoma mansoni	glutamate receptor NMDA	0.0478	0.7495	0.7495
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0186	0.234	0.2149
Onchocerca volvulus		0.007	0.0276	0.0648
Onchocerca volvulus		0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Echinococcus multilocularis	nmda type glutamate receptor	0.0264	0.3714	0.3558
Loa Loa (eye worm)	glutamate receptor 1	0.0292	0.4199	0.9871
Schistosoma mansoni	ATP-binding cassette transporter	0.0292	0.4199	0.4199
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0243	0.5
Echinococcus multilocularis	notch	0.007	0.0276	0.0034
Schistosoma mansoni	hypothetical protein	0.007	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Schistosoma mansoni	hypothetical protein	0.007	0.0276	0.0276
Echinococcus granulosus	neurogenic locus notch protein	0.007	0.0276	0.0034
Echinococcus multilocularis	fibropellin Ia	0.007	0.0276	0.0034
Giardia lamblia	High cysteine protein	0.007	0.0276	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0294	0.425	1
Echinococcus multilocularis	NMDA receptor	0.0108	0.0951	0.0726
Brugia malayi	hypothetical protein	0.0265	0.3733	0.8782
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Brugia malayi	Animal haem peroxidase family protein	0.0294	0.425	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Echinococcus multilocularis	GA binding protein alpha chain	0.0081	0.048	0.0243
Onchocerca volvulus		0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.062	1	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0271	0.0072
Onchocerca volvulus		0.0294	0.425	1
Onchocerca volvulus	Dual oxidase homolog	0.0294	0.425	1
Echinococcus multilocularis	fat cadherin tumor suppressor	0.007	0.0276	0.0034
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Loa Loa (eye worm)	Notch2	0.007	0.0276	0.0082
Echinococcus multilocularis	neurogenic locus protein delta	0.007	0.0276	0.0034
Onchocerca volvulus	Peroxidasin homolog	0.0294	0.425	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Toxoplasma gondii	EGF family domain-containing protein	0.007	0.0276	0.5
Brugia malayi	Blistered cuticle protein 3	0.0294	0.425	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Onchocerca volvulus	Neurogenic locus notch homolog	0.007	0.0276	0.0648
Brugia malayi	Calcium binding EGF domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Onchocerca volvulus	Slit protein homolog	0.007	0.0276	0.0648
Echinococcus multilocularis	neural cadherin	0.007	0.0276	0.0034
Onchocerca volvulus		0.0294	0.425	1
Echinococcus granulosus	neurogenic locus notch protein	0.007	0.0276	0.0034
Brugia malayi	Cadherin domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Echinococcus granulosus	nmda type glutamate receptor	0.0186	0.234	0.2149
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0108	0.0951	0.0726
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0243	0.5
Schistosoma mansoni	notch	0.007	0.0276	0.0276
Echinococcus granulosus	protein jagged 2	0.007	0.0276	0.0034
Schistosoma mansoni	notch	0.007	0.0276	0.0276
Schistosoma mansoni	glutamate receptor AMPA	0.0292	0.4199	0.4199
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0322	0.4732	0.4601
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0081	0.048	0.0591
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0068	0.0243	0.0243
Schistosoma mansoni	glutamate receptor NMDA	0.062	1	1
Loa Loa (eye worm)	glutamate receptor 2	0.0292	0.4199	0.9871
Brugia malayi	EGF-like domain containing protein	0.007	0.0276	0.0648
Schistosoma mansoni	cell polarity protein	0.007	0.0276	0.0276
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0068	0.0243	0.0571
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0108	0.0951	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Loa Loa (eye worm)	animal heme peroxidase	0.0294	0.425	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0322	0.4732	0.4601
Echinococcus multilocularis	peroxidasin	0.0294	0.425	0.4107
Loa Loa (eye worm)	hypothetical protein	0.0265	0.3733	0.8708
Schistosoma mansoni	glutamate receptor kainate	0.0292	0.4199	0.4199
Brugia malayi	Animal haem peroxidase family protein	0.0294	0.425	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0322	0.4732	0.4601
Loa Loa (eye worm)	fli-1 protein	0.0247	0.3403	0.7886
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Onchocerca volvulus		0.007	0.0276	0.0648
Echinococcus multilocularis	protein jagged 2	0.007	0.0276	0.0034
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0108	0.0951	0.0726
Loa Loa (eye worm)	animal heme peroxidase	0.0294	0.425	1
Brugia malayi	EGF-like domain containing protein	0.007	0.0276	0.0648
Echinococcus multilocularis	protein jagged 1	0.007	0.0276	0.0034
Echinococcus granulosus	neurogenic locus notch protein 4	0.007	0.0276	0.0034
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0322	0.4732	0.4601
Brugia malayi	Animal haem peroxidase family protein	0.0294	0.425	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.007	0.0276	0.0648
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0068	0.0243	0.5
Onchocerca volvulus	Putative cubilin	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Brugia malayi	EGF-like domain containing protein	0.007	0.0276	0.0648
Schistosoma mansoni	peroxidasin	0.0294	0.425	0.425
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Schistosoma mansoni	hypothetical protein	0.007	0.0276	0.0276
Schistosoma mansoni	septate junction protein	0.007	0.0276	0.0276
Onchocerca volvulus	Peroxidase homolog	0.0294	0.425	1
Schistosoma mansoni	hypothetical protein	0.007	0.0276	0.0276
Brugia malayi	Calcium binding EGF domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0322	0.4732	0.4601
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0097	0.0753	0.1773
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0243	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0108	0.0951	0.0726
Echinococcus granulosus	tm gpcr rhodopsin	0.0565	0.9035	0.9011
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0322	0.4732	0.4601
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0267	0.3774	0.5
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0108	0.0951	0.0726
Brugia malayi	Fli-1 protein	0.0247	0.3403	0.8007
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0097	0.0753	0.0524
Schistosoma mansoni	glutamate receptor kainate	0.0292	0.4199	0.4199
Brugia malayi	Peroxidasin	0.0294	0.425	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.0097	0.0753	0.0524
Brugia malayi	Ets-domain containing protein	0.0081	0.048	0.1128
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0108	0.0951	0.0726
Schistosoma mansoni	slit	0.007	0.0276	0.0276
Loa Loa (eye worm)	notch protein	0.007	0.0276	0.0082
Schistosoma mansoni	glutamate receptor kainate	0.0292	0.4199	0.4199
Loa Loa (eye worm)	hypothetical protein	0.0294	0.425	1
Echinococcus granulosus	protein jagged 1	0.007	0.0276	0.0034
Echinococcus multilocularis	glutamate receptor 2	0.0214	0.2825	0.2646
Echinococcus multilocularis	neurogenic locus notch protein	0.007	0.0276	0.0034
Schistosoma mansoni	notch	0.007	0.0276	0.0276
Onchocerca volvulus	Peroxidase homolog	0.0294	0.425	1
Brugia malayi	Animal haem peroxidase family protein	0.0294	0.425	1
Onchocerca volvulus		0.0097	0.0753	0.1773
Brugia malayi	Calcium binding EGF domain containing protein	0.007	0.0276	0.0648
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Schistosoma mansoni	hypothetical protein	0.007	0.0276	0.0276
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0108	0.0951	0.0726
Brugia malayi	Glutamate receptor 2 precursor	0.0292	0.4199	0.9879
Echinococcus granulosus	GA binding protein alpha chain	0.0081	0.048	0.0243
Echinococcus multilocularis	neurogenic locus notch protein 4	0.007	0.0276	0.0034
Loa Loa (eye worm)	hypothetical protein	0.007	0.0276	0.0082
Brugia malayi	Ets-domain containing protein	0.0081	0.048	0.1128
Echinococcus granulosus	glutamate receptor 2	0.0214	0.2825	0.2646
Brugia malayi	Muscle positioning protein 4	0.007	0.0276	0.0648
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.007	0.0276	0.0276

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 60 uM	Inhibition of [3H]-flunitrazepam binding to GABA-A central Benzodiazepine receptor of bovine brain membranes	ChEMBL.	2984422
IC50 (binding)	= 60 uM	Inhibition of [3H]-flunitrazepam binding to GABA-A central Benzodiazepine receptor of bovine brain membranes	ChEMBL.	2984422
Inhibition (binding)	= 83 %	Inhibition of specific [3H]-flunitrazepam binding to benzodiazepine receptor at 250 uM	ChEMBL.	2984422
Inhibition (binding)	= 83 %	Inhibition of specific [3H]-flunitrazepam binding to benzodiazepine receptor at 250 uM	ChEMBL.	2984422

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.

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

Detailed information for compound 253951