TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 393.399 | Formula: C19H19N7O3
H donors: 2 H acceptors: 5 LogP: 0.73 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1nn(c(c1)c1nc2c([nH]1)n(C)c(=O)n(c2=O)C)C)Cc1ccccc1
InChi: 1S/C19H19N7O3/c1-24-17-15(18(28)25(2)19(24)29)21-16(22-17)12-10-13(23-26(12)3)20-14(27)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,21,22)(H,20,23,27)
InChiKey: XLYYVOKOMNMJDU-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
Homo sapiens	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b 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
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	thioredoxin reductase, putative	0.0063	0.0393	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0267	0.2342	0.2342
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0267	0.2342	0.5
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0267	0.2342	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0802	0.7449	0.7449
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Giardia lamblia	NADPH oxidoreductase, putative	0.1069	1	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0022	0	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0022	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Leishmania major	trypanothione reductase	0.0063	0.0393	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.1069	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0022	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0267	0.2342	0.2342
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0022	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Loa Loa (eye worm)	glutathione reductase	0.0063	0.0393	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trypanosoma brucei	trypanothione reductase	0.0063	0.0393	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0	0.5
Brugia malayi	glutathione reductase	0.0063	0.0393	1
Entamoeba histolytica	hypothetical protein	0.0267	0.2342	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.1069	1	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.1069	1	1
Plasmodium falciparum	thioredoxin reductase	0.0063	0.0393	1
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0063	0.0393	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Treponema pallidum	NADH oxidase	0.0022	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0	0.5
Brugia malayi	Thioredoxin reductase	0.0063	0.0393	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0022	0	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0063	0.0393	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0063	0.0393	1
Plasmodium vivax	glutathione reductase, putative	0.0063	0.0393	1
Giardia lamblia	NADPH oxidoreductase, putative	0.1069	1	1
Plasmodium falciparum	glutathione reductase	0.0063	0.0393	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0063	0.0393	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0063	0.0393	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.0267	0.2342	0.2342
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0267	0.2342	0.2342
Toxoplasma gondii	thioredoxin reductase	0.0063	0.0393	1
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1069	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 569 nM	Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells	ChEMBL.	14998332
Ki (binding)	= 569 nM	Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells	ChEMBL.	14998332
Ki (binding)	> 1000 nM	Displacement of specific [3H]-DPCPX binding at human adenosine A1 receptor expressed in CHO cells	ChEMBL.	14998332
Ki (binding)	> 1000 nM	Binding affinity of compound for displacement of specific [3H]-ZM-241,385 binding at human adenosine A2A receptor expressed in CHO cells	ChEMBL.	14998332
Ki (binding)	> 1000 nM	Binding affinity of compound for displacement of specific [3H]-MRE3008-F20 binding at human A3 receptors expressed in CHO cells	ChEMBL.	14998332
Ki (binding)	> 1000 nM	Displacement of specific [3H]-DPCPX binding at human adenosine A1 receptor expressed in CHO cells	ChEMBL.	14998332
Ki (binding)	> 1000 nM	Binding affinity of compound for displacement of specific [3H]-ZM-241,385 binding at human adenosine A2A receptor expressed in CHO cells	ChEMBL.	14998332
Ki (binding)	> 1000 nM	Binding affinity of compound for displacement of specific [3H]-MRE3008-F20 binding at human A3 receptors expressed in CHO cells	ChEMBL.	14998332
Ratio (binding)	> 2	Ratio of binding affinity of human A2A receptor to human A2B receptor expressed in CHO cells	ChEMBL.	14998332
Ratio (binding)	> 2	Ratio of binding affinity of human A1 receptor to human A2B receptor expressed in CHO cells	ChEMBL.	14998332
Ratio (binding)	> 2	Ratio of binding affinity of human A2A receptor to human A2B receptor expressed in CHO cells	ChEMBL.	14998332
Ratio (binding)	> 2	Ratio of binding affinity of human A3 receptor to human A2B receptor expressed in CHO cells	ChEMBL.	14998332

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: CHEMBL32750

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 45815