TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.306 | Formula: C16H14N4O5
H donors: 2 H acceptors: 4 LogP: 4.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)[n+]1noc(c1CNc1ccccc1[N+](=O)[O-])[O-]
InChi: 1S/C16H14N4O5/c1-24-12-8-6-11(7-9-12)19-15(16(21)25-18-19)10-17-13-4-2-3-5-14(13)20(22)23/h2-9,17H,10H2,1H3
InChiKey: LCLYFMOVNDEONH-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
Schistosoma mansoni	alpha-glucosidase	0.0158	0.1175	0.1048
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.007	0.0061
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.007	0.0061
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.007	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1176	0.9838	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1176	0.9838	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0041	0.018	0.0039
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.007	0.3873
Schistosoma mansoni	hypothetical protein	0.0078	0.0498	0.0362
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.018	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.018	0.5
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0041	0.018	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.018	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.007	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.001	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.001	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.0142	0.0074
Brugia malayi	latrophilin 2 splice variant baaae	0.0078	0.0498	0.0439
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0183	0.1391	0.1289
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.001	0.139
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.018	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.007	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0142	0.0134
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.007	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0041	0.018	0.0173
Schistosoma mansoni	alpha-glucosidase	0.0158	0.1175	0.1048
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.018	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.007	0.3873
Trypanosoma brucei	glucosidase, putative	0.0041	0.018	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0114	0.0806	0.0809
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0041	0.018	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.007	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0114	0.0806	0.0753
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0183	0.1391	0.1353
Leishmania major	alpha glucosidase II subunit, putative	0.0041	0.018	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0114	0.0806	0.0753
Loa Loa (eye worm)	hypothetical protein	0.1176	0.9838	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.007	0.0061
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0183	0.1391	0.1289
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.007	1
Brugia malayi	Protein kinase domain containing protein	0.1176	0.9838	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0041	0.018	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.007	0.3873
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0036	0.0142	0.0134
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.1176	0.9838	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.018	0.5
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0041	0.018	0.0113
Loa Loa (eye worm)	hypothetical protein	0.1176	0.9838	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.0142	0.0074
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.018	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.007	0.5
Schistosoma mansoni	alpha glucosidase	0.0041	0.018	0.0039
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.018	0.5
Echinococcus granulosus	lysosomal alpha glucosidase	0.0183	0.1391	0.1289
Onchocerca volvulus		0.0106	0.0735	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.018	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0498	0.0497
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.007	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0041	0.018	0.0039
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.007	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.007	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.018	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0183	0.1391	0.1405
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0806	0.0809
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.007	1
Mycobacterium ulcerans	hypothetical protein	0.0028	0.007	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 14 mm	Antifungal activity against Candida albicans at 300 ug/ml	ChEMBL.	No reference
IZ (functional)	= 14 mm	Antibacterial activity against Escherichia coli at 300 ug/ml	ChEMBL.	No reference
MIC (functional)	= 200 ug ml-1	Antifungal activity against Candida albicans	ChEMBL.	No reference
MIC (functional)	= 200 ug ml-1	Antibacterial activity against Escherichia coli	ChEMBL.	No reference

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: CHEMBL2296248

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1799208