TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.278 | Formula: C15H10N6O3
H donors: 1 H acceptors: 5 LogP: 1.58 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1cccc(c1)c1nc(N)c2n(c1)nc(n2)c1ccco1
InChi: 1S/C15H10N6O3/c16-13-15-18-14(12-5-2-6-24-12)19-20(15)8-11(17-13)9-3-1-4-10(7-9)21(22)23/h1-8H,(H2,16,17)
InChiKey: VMTFKLKSAKEZAZ-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A2a receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Adenosine A2a receptor	410 aa	337 aa	23.1 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A2a receptor	410 aa	372 aa	22.8 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A2a receptor	410 aa	352 aa	23.6 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A2a receptor	410 aa	342 aa	23.1 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2a receptor	410 aa	366 aa	25.4 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A2a receptor	410 aa	342 aa	23.1 %
Onchocerca volvulus		Adenosine A2a receptor	410 aa	356 aa	23.9 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A2a receptor	410 aa	368 aa	22.6 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2a receptor	410 aa	340 aa	27.9 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2a receptor	410 aa	346 aa	28.3 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2a receptor	410 aa	399 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0202	0.0316	1
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.0202	0.0316	0.0316
Trypanosoma cruzi	hypothetical protein	0.0022	0.0025	0.0065
Leishmania major	ABC-thiol transporter	0.0029	0.0036	0.0093
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0029	0.0036	0.0036
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.2365	0.3817	1
Schistosoma mansoni	dihydrofolate reductase	0.6185	1	1
Leishmania major	p-glycoprotein e	0.0029	0.0036	0.0093
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.2365	0.3817	1
Chlamydia trachomatis	dihydrofolate reductase	0.6185	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0029	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0036	0.0036
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0029	0.0036	0.0093
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.0036	1
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0202	0.0316	0.0827
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0202	0.0316	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0029	0.0036	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0035	0.0035
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.6185	1	1
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0202	0.0316	0.0316
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.2365	0.3817	1
Treponema pallidum	folylpolyglutamate synthetase (folC)	0.0202	0.0316	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0029	0.0036	0.0093
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0029	0.0036	0.0036
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0029	0.0036	0.0093
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0029	0.0036	0.0093
Echinococcus granulosus	multidrug resistance associated protein 1	0.0029	0.0036	0.0036
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.6185	1	1
Echinococcus multilocularis	dihydrofolate reductase	0.6185	1	1
Schistosoma mansoni	multidrug resistance protein	0.0029	0.0036	0.0036
Echinococcus granulosus	multidrug resistance associated protein 7	0.0029	0.0036	0.0036
Schistosoma mansoni	folylpolyglutamate synthase	0.0202	0.0316	0.0316
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.0036	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.2365	0.3817	1
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0202	0.0316	0.0827
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0029	0.0036	0.0093
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.0036	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0007	0	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0029	0.0036	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0036	0.0036
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0202	0.0316	0.0316
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0202	0.0316	0.0827
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.2365	0.3817	1
Entamoeba histolytica	ABC transporter, putative	0.0029	0.0036	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.6185	1	1
Brugia malayi	FolC bifunctional protein	0.0202	0.0316	0.0316
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0029	0.0036	1
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0007	0	0.5
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0202	0.0316	0.0827
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0202	0.0316	0.0827
Trypanosoma brucei	multidrug resistance protein E	0.0029	0.0036	0.0093
Brugia malayi	multidrug resistance related protein 1	0.0029	0.0036	0.0036
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0029	0.0036	0.0093
Brugia malayi	Dihydrofolate reductase	0.6185	1	1
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0202	0.0316	0.0316
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0029	0.0036	0.0093
Giardia lamblia	MRP-like ABC transporter	0.0029	0.0036	1
Echinococcus granulosus	dihydrofolate reductase	0.6185	1	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.2365	0.3817	1
Loa Loa (eye worm)	FolC protein	0.0202	0.0316	0.0316
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0022	0.0025	0.0025
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0029	0.0036	0.0036
Schistosoma mansoni	multidrug resistance protein	0.0029	0.0036	0.0036
Schistosoma mansoni	multidrug resistance protein	0.0029	0.0036	0.0036
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0202	0.0316	0.0827
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0029	0.0036	0.0093
Giardia lamblia	ABC transporter, putative	0.0029	0.0036	1
Loa Loa (eye worm)	dihydrofolate reductase	0.6185	1	1
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0202	0.0316	0.0316
Schistosoma mansoni	multidrug resistance protein	0.0029	0.0036	0.0036
Leishmania major	pentamidine resistance protein 1	0.0029	0.0036	0.0093
Entamoeba histolytica	hypothetical protein	0.0029	0.0036	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0029	0.0036	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0029	0.0036	1
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0022	0.0025	0.0025
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.0202	0.0316	0.0316
Trypanosoma brucei	p-glycoprotein	0.0029	0.0036	0.0093
Giardia lamblia	Multidrug resistance-associated protein 1	0.0029	0.0036	1
Leishmania major	folylpolyglutamate synthetase	0.0202	0.0316	0.0827
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.0202	0.0316	0.0316
Echinococcus granulosus	multidrug resistance associated protein 4	0.0022	0.0025	0.0025

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 460 nM	Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)	ChEMBL.	16153830
Ki (binding)	= 460 nM	Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]-ZM-241,385 compared to SCH-58261 (Ki=37 nM)	ChEMBL.	16153830

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 341911