TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.75 | Formula: C16H13ClN4O7
H donors: 1 H acceptors: 6 LogP: 2.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1c(nn2c1c1cc([N+](=O)[O-])c(cc1[nH]c2=O)Cl)C(=O)OCC
InChi: 1S/C16H13ClN4O7/c1-3-27-14(22)11-12(15(23)28-4-2)19-20-13(11)7-5-10(21(25)26)8(17)6-9(7)18-16(20)24/h5-6H,3-4H2,1-2H3,(H,18,24)
InChiKey: NIZAJUMAEVYEMS-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	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0532	0.1169
Schistosoma mansoni	zinc finger protein	0.0022	0.0115	0.0212
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.008	0.0175
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0582	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0262	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.008	0.006
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.008	0.006
Echinococcus granulosus	histone lysine methyltransferase setb	0.0052	0.1358	0.2983
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0582	0.1077
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.008	0.0147
Brugia malayi	Pre-SET motif family protein	0.0033	0.0582	0.0584
Schistosoma mansoni	hypothetical protein	0.0035	0.0676	0.125
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1348	0.1473
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.008	0.0175
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.008	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Schistosoma mansoni	hypothetical protein	0.0129	0.4552	0.8418
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.008	0.0175
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0676	0.0693
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.008	0.0147
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.008	0.0147
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.008	0.0175
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.008	0.0147
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.008	0.006
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.008	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.025	0.0549
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.008	0.006
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.008	0.0147
Brugia malayi	Bromodomain containing protein	0.0042	0.0967	0.103
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.008	0.0147
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.025	0.0462
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0163	0.0156
Schistosoma mansoni	thyroid hormone receptor	0.015	0.5407	1
Brugia malayi	Bromodomain containing protein	0.0083	0.2636	0.2968
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0582	0.1077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.008	0.006
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1348	0.1473
Brugia malayi	PHD-finger family protein	0.0028	0.0357	0.0323
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.194	0.4262
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1348	0.1524
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.008	0.0147
Plasmodium vivax	SET domain protein, putative	0.0033	0.0582	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.008	0.0147
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.008	0.0175
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0129	0.4552	0.8418
Brugia malayi	Pre-SET motif family protein	0.023	0.8692	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.008	0.0147
Schistosoma mansoni	coup transcription factor	0.0021	0.008	0.0147
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.025	0.0462
Schistosoma mansoni	bromodomain containing protein	0.007	0.2103	0.3889
Onchocerca volvulus		0.0033	0.0582	0.0507
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0582	0.1077
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.1358	0.2511
Schistosoma mansoni	thyroid hormone receptor	0.015	0.5407	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.008	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0042	0.097	0.1087
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1164	0.1312
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.008	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.008	0.0147
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.008	0.0175
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.008	0.006
Schistosoma mansoni	hypothetical protein	0.0023	0.0163	0.0301
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0859	0.1588
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Echinococcus granulosus	zinc finger protein	0.0022	0.0115	0.0252
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.1358	0.2511
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1348	0.1524
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.008	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0676	0.0748
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.008	0.0147
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0052	0.1358	0.2511
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.006
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1077	0.1211
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0129	0.4552	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.008	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1358	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2441	0.2786
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0859	0.1887
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.8692	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.008	0.0147
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.194	0.3588
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.008	0.006
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.008	0.0175
Echinococcus multilocularis	thyroid hormone receptor alpha	0.015	0.5407	1
Echinococcus multilocularis	zinc finger protein	0.0022	0.0115	0.0212
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.008	0.006
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.008	0.0147
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.008	0.0147

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0 %	Displacement of [3H]kainate from KA receptor in rat cortical membrane at 100 uM	ChEMBL.	18063372
Activity (binding)	= 30 %	Displacement of [3H]glycine from NMDA receptor in rat cortical membrane at 100 uM	ChEMBL.	18063372
Activity (binding)	= 40 %	Displacement of [3H]AMPA from AMPA receptor in rat cortical membrane at 100 uM	ChEMBL.	18063372

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 514534