TDR Targets

Basic information

Technical information

TDR Targets ID: 189198
Name: 1-methyl-7-prop-2-ynyl-3H-purine-2,6-dione
MW: 204.185 | Formula: C9H8N4O2
H donors: 1 H acceptors: 3 LogP: -0.4 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: C#CCn1cnc2c1c(=O)n(c(=O)[nH]2)C
InChi: 1S/C9H8N4O2/c1-3-4-13-5-10-7-6(13)8(14)12(2)9(15)11-7/h1,5H,4H2,2H3,(H,11,15)
InChiKey: CKTHOUGRPFWXFH-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

1-methyl-7-propargyl-xanthine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenosine A2 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
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2 receptor	410 aa	399 aa	28.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2 receptor	410 aa	366 aa	25.4 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2 receptor	410 aa	340 aa	27.9 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2 receptor	410 aa	346 aa	28.3 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	356 aa	23.9 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	337 aa	23.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0865	0.0865
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.001	0.0137	0.0062
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0016	0.0865	0.2475
Trypanosoma brucei	endonuclease G, putative	0.001	0.0137	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.001	0.0116	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.003	0.2398	0.2398
Schistosoma mansoni	aldehyde dehydrogenase	0.004	0.3496	1
Schistosoma mansoni	endonuclease related	0.001	0.0137	0.0393
Trichomonas vaginalis	ap endonuclease, putative	0.001	0.0116	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.003	0.2398	0.2398
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0014	0.0578	0.0578
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.003	0.2398	0.2398
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.001	0.0137	0.0062
Trypanosoma cruzi	endonuclease G, putative	0.001	0.0137	1
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0035	0.2978	0.2978
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.004	0.3475	0.3475
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.004	0.3475	0.9938
Trypanosoma cruzi	endonuclease G, putative	0.001	0.0137	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.001	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0578	0.0578
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.004	0.3496	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.001	0.0116	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	1	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0035	0.2978	0.2978
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.004	0.3475	0.9936
Echinococcus multilocularis	Endonuclease G	0.001	0.0137	0.0137
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.004	0.3475	0.9936
Brugia malayi	endonuclease G, mitochondrial precursor	0.001	0.0137	0.0137
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Echinococcus granulosus	Endonuclease G	0.001	0.0137	0.0137
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Brugia malayi	exodeoxyribonuclease III family protein	0.001	0.0116	0.0116
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.004	0.3475	0.9936
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0865	0.0865
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.004	0.3496	0.3496
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.001	0.0116	0.5
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Schistosoma mansoni	aldehyde dehydrogenase	0.004	0.3496	1
Schistosoma mansoni	hypothetical protein	0.0035	0.2978	0.8516
Mycobacterium ulcerans	aldehyde dehydrogenase	0.004	0.3496	1
Trichomonas vaginalis	ap endonuclease, putative	0.001	0.0116	0.5
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.004	0.3475	0.9936
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.004	0.3475	0.3475
Leishmania major	endonuclease G, putative	0.001	0.0137	0.0062
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.001	0.0116	0.5
Trypanosoma brucei	endonuclease G, putative	0.001	0.0137	1
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0016	0.0865	0.0865
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.001	0.0116	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.003	0.2398	0.6857
Onchocerca volvulus		0.0016	0.0865	0.2906
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.001	0.0137	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0865	0.0865
Mycobacterium ulcerans	aldehyde dehydrogenase	0.004	0.3496	1
Onchocerca volvulus		0.0035	0.2978	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.004	0.3496	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0016	0.0865	0.2475
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0016	0.0865	0.2475
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.004	0.3475	0.3475
Toxoplasma gondii	aldehyde dehydrogenase	0.004	0.3496	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0016	0.0865	0.2475
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.003	0.2398	0.2398
Mycobacterium ulcerans	aldehyde dehydrogenase	0.004	0.3496	1
Echinococcus multilocularis	muscleblind protein 1	0.0099	1	1
Echinococcus granulosus	ectonucleotide	0.0014	0.0578	0.0578
Echinococcus multilocularis	muscleblind protein	0.0099	1	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.004	0.3496	0.3496
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.001	0.0137	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.001	0.0116	0.0116
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.003	0.2398	0.2398
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.001	0.0116	0.0116
Echinococcus multilocularis	ectonucleotide	0.0014	0.0578	0.0578
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0016	0.0865	0.0865
Trypanosoma brucei	endonuclease G, putative	0.001	0.0137	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0037	0.3176	0.3176
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.003	0.2398	0.2398
Schistosoma mansoni	ap endonuclease	0.001	0.0116	0.0333
Loa Loa (eye worm)	hypothetical protein	0.0099	1	1
Schistosoma mansoni	ap endonuclease	0.001	0.0116	0.0333
Echinococcus granulosus	muscleblind protein	0.0099	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.003	0.2398	0.6857
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.001	0.0116	0.5
Onchocerca volvulus		0.0016	0.0865	0.2906
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.003	0.2398	0.6857
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0014	0.0578	0.0578

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 9.9 uM	Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]-N6-R-phenylisopropyladenosine (R-PIA) as radioligand	ChEMBL.	8230124
Ki (binding)	= 9.9 uM	Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]-N6-R-phenylisopropyladenosine (R-PIA) as radioligand	ChEMBL.	8230124
Ki (binding)	= 14 uM	Binding affinity against Adenosine A2 receptor in rat striatal membranes using [3H]-5''-N-ethylcarboxamidoadenosine (NECA) as the ligand	ChEMBL.	8230124
Ki (binding)	= 14 uM	Binding affinity against Adenosine A2 receptor in rat striatal membranes using [3H]-5''-N-ethylcarboxamidoadenosine (NECA) as the ligand	ChEMBL.	8230124

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: CHEMBL115356
PubChem: 10375627

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 189198