TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.315 | Formula: C17H13N5O6
H donors: 2 H acceptors: 6 LogP: 2.49 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=N/NC(=O)c2onc(n2)c2ccc(cc2)[N+](=O)[O-])ccc1O
InChi: 1S/C17H13N5O6/c1-27-14-8-10(2-7-13(14)23)9-18-20-16(24)17-19-15(21-28-17)11-3-5-12(6-4-11)22(25)26/h2-9,23H,1H3,(H,20,24)/b18-9+
InChiKey: IRTVKZXOGTYFGT-GIJQJNRQSA-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	Peptidase family M1 containing protein	0.0035	0.6323	0.6323
Mycobacterium ulcerans	aminopeptidase N PepN	0.0035	0.6323	1
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0022	0.2112	0.1184
Entamoeba histolytica	aminopeptidase, putative	0.0035	0.6323	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.1052	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0035	0.6323	0.5891
Schistosoma mansoni	DNA polymerase eta	0.0045	0.9905	0.9894
Trypanosoma brucei	Aminopeptidase M1, putative	0.0035	0.6323	0.5954
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	1	1
Leishmania major	DNA polymerase eta, putative	0.0032	0.528	0.4775
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0035	0.6323	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0022	0.2112	0.1184
Loa Loa (eye worm)	hypothetical protein	0.0022	0.2112	0.1184
Onchocerca volvulus		0.0035	0.6323	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0035	0.6323	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0035	0.6323	0.5954
Loa Loa (eye worm)	hypothetical protein	0.0022	0.2112	0.1184
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0035	0.6323	0.5954
Brugia malayi	Peptidase family M1 containing protein	0.0035	0.6323	0.6323
Trypanosoma brucei	Aminopeptidase M1, putative	0.0035	0.6323	0.5954
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.3105	0.2319
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0035	0.6323	0.5954
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.3105	0.5
Onchocerca volvulus		0.0035	0.6323	0.5
Leishmania major	DNA polymerase eta, putative	0.0045	0.9905	1
Echinococcus granulosus	aminopeptidase N	0.0035	0.6323	0.5891
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Echinococcus granulosus	dna polymerase eta	0.0045	0.9905	0.9894
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Brugia malayi	hypothetical protein	0.0025	0.3105	0.3105
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0032	0.528	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.3105	0.2319
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0032	0.528	0.4775
Trypanosoma brucei	DNA polymerase eta, putative	0.0045	0.9905	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0045	0.9905	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.3105	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	1	1
Brugia malayi	hypothetical protein	0.0035	0.6323	0.6323
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0022	0.2112	0.1197
Loa Loa (eye worm)	aminopeptidase N	0.0035	0.6323	0.5891
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0035	0.6323	0.5891
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Trypanosoma cruzi	aminopeptidase, putative	0.0035	0.6323	0.5954
Brugia malayi	ImpB/MucB/SamB family protein	0.0045	0.9905	0.9905
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0035	0.6323	0.5954
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Echinococcus multilocularis	dna polymerase eta	0.0045	0.9905	0.9894
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0035	0.6323	0.5891
Loa Loa (eye worm)	hypothetical protein	0.0022	0.2112	0.1184
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.3105	0.5
Leishmania major	hypothetical protein, conserved	0.0025	0.3105	0.2319
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	1	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0035	0.6323	0.5954
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.6323	0.5891
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0045	0.9905	0.9894
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.1052	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.1052	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.3105	0.2319
Echinococcus multilocularis	aminopeptidase N	0.0035	0.6323	0.5891
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3105	0.2295

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y after 5 days	ChEMBL.	23006639
IC50 (functional)		Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y infected in rhesus monkey LLC-MK2 cells assessed parasite viability after 24 hrs	ChEMBL.	23006639
Inhibition (binding)	= 47 %	Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate at 100 uM after 10 mins	ChEMBL.	23006639

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: CHEMBL2158134

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 1721039