TDR Targets

Basic information

Technical information

TDR Targets ID: 39838
Name: 3-(1-methyl-2,6-dioxo-3-propylpurin-7-yl)prop anamide
MW: 279.295 | Formula: C12H17N5O3
H donors: 1 H acceptors: 4 LogP: -0.76 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1c(=O)n(C)c(=O)c2c1ncn2CCC(=O)N
InChi: 1S/C12H17N5O3/c1-3-5-17-10-9(11(19)15(2)12(17)20)16(7-14-10)6-4-8(13)18/h7H,3-6H2,1-2H3,(H2,13,18)
InChiKey: GCVNXDOEXKIURX-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

3-(1-methyl-2,6-dioxo-3-propyl-purin-7-yl)propanamide
3-(1-methyl-2,6-dioxo-3-propyl-7-purinyl)propanamide
3-(2,6-diketo-1-methyl-3-propyl-purin-7-yl)propionamide

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
Entamoeba histolytica	hypothetical protein	0.0023	0.0005	1
Brugia malayi	hypothetical protein	0.0028	0.0017	0.0017
Plasmodium falciparum	amino acid transporter, putative	0.0028	0.0017	0.9525
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0028	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0169	0.0341	0.0341
Schistosoma mansoni	hypothetical protein	0.0169	0.0341	0.0341
Echinococcus multilocularis	serotonin transporter	0.0167	0.0337	0.0337
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.9525
Plasmodium falciparum	importin beta, putative	0.0029	0.0017	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0167	0.0337	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0017	0.0017
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0028	0.0017	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0028	0.0017	0.0017
Echinococcus multilocularis	geminin	0.0169	0.0341	0.0341
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.003	0.003
Echinococcus granulosus	serotonin transporter	0.0167	0.0337	0.0337
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0028	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0034	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.2223	0.5077	0.5077
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0005	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0017	0.0034
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.0017
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0017	0.0034
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0017	0.0017
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0028	0.0017	0.0017
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.9525
Loa Loa (eye worm)	hypothetical protein	0.1136	0.2571	0.2571
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0017	0.0017
Toxoplasma gondii	hypothetical protein	0.0028	0.0017	0.9525
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0017	0.0017
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0017	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0066	0.0066
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0017	0.9525
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0028	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0017	0.0017
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0	0.5
Leishmania major	C-8 sterol isomerase-like protein	0.2223	0.5077	1
Plasmodium falciparum	transporter, putative	0.0028	0.0017	0.9525
Trypanosoma brucei	C-8 sterol isomerase, putative	0.2223	0.5077	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0167	0.0337	0.0337
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0337	0.0337
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0028	0.0017	0.0017
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.0017
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.0017
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.2223	0.5077	0.5077
Brugia malayi	Importin beta-1 subunit	0.0029	0.0017	0.0017
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0005	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0337	0.0337
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0167	0.0337	0.0337
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.2223	0.5077	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.9525
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0307	0.0658	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0017	0.0017
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0028	0.0017	0.0017
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.4357	1	1
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0005	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0066	0.0066
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Toxoplasma gondii	hypothetical protein	0.0028	0.0017	0.9525
Echinococcus granulosus	vesicular acetylcholine transporter	0.4357	1	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0028	0.0017	0.0017
Schistosoma mansoni	sodium/chloride dependent transporter	0.0028	0.0017	0.0017
Echinococcus granulosus	sodium and chloride dependent glycine	0.0028	0.0017	0.0017
Schistosoma mansoni	sodium/chloride dependent transporter	0.0167	0.0337	0.0337
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0005	0.001
Schistosoma mansoni	vesicular acetylcholine transporter	0.4357	1	1
Loa Loa (eye worm)	norepinephrine transporter	0.0167	0.0337	0.0337
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Brugia malayi	RNA, U transporter 1	0.0082	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0017	0.0017
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0028	0.0017	0.0017
Echinococcus granulosus	sodium and chloride dependent glycine	0.0028	0.0017	0.0017
Plasmodium vivax	amine transporter, putative	0.0028	0.0017	0.9525
Schistosoma mansoni	sodium/chloride dependent transporter	0.0028	0.0017	0.0017
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0028	0.0017	0.0017
Onchocerca volvulus		0.0167	0.0337	0.032
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0017	0.0017
Echinococcus multilocularis	snurportin 1	0.0307	0.0658	0.0658
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0005	0.001
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Echinococcus granulosus	snurportin 1	0.0307	0.0658	0.0658
Schistosoma mansoni	importin beta-1	0.0029	0.0017	0.0017
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0017	0.0017
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.0017
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0066	0.0066
Treponema pallidum	sodium- and chloride- dependent transporter	0.0167	0.0337	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0337	0.0337
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0017	1
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0017	0.0017
Echinococcus granulosus	geminin	0.0169	0.0341	0.0341
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0307	0.0658	0.0658
Loa Loa (eye worm)	serotonin transporter b	0.0167	0.0337	0.0337
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0028	0.0017	0.0017
Echinococcus multilocularis	vesicular acetylcholine transporter	0.4357	1	1
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.4357	1	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0028	0.0017	0.0017
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0028	0.0017	0.0017

Activities

Activity type	Activity value	Assay description	Source	Reference
EC15 (functional)	> 100 uM	Effective concentration required in vitro for heart stimulation (right atrium) in guinea pig	ChEMBL.	8496906
EC50 (functional)	> 100 uM	Effective concentration required in vitro for tracheal muscle (from male Hartley guinea pigs) relaxation	ChEMBL.	8496906
Ki (binding)	= 92.4 uM	Inhibition of cyclic AMP-phosphodiesterase( PDE) in the supernatant of tracheal muscle homogenate	ChEMBL.	8496906
Ki (binding)	= 92.4 uM	Inhibition of cyclic AMP-phosphodiesterase( PDE) in the supernatant of tracheal muscle homogenate	ChEMBL.	8496906
Ki (binding)	> 200 uM	Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]-CPX as a radioligand	ChEMBL.	8496906
Ki (binding)	> 200 uM	Binding affinity against adenosine A2 receptor of striatal membrane using [3H]-CGS-21,680 as a radioligand	ChEMBL.	8496906
Ki (binding)	> 200 uM	Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]-CPX as a radioligand	ChEMBL.	8496906
Ki (binding)	> 200 uM	Binding affinity against adenosine A2 receptor of striatal membrane using [3H]-CGS-21,680 as a radioligand	ChEMBL.	8496906
Selectivity (functional)	= 1	Bronchoselectivity expressed as ratio of stimulatory activity in the right atrium (EC15) to relaxant activity in the tracheal muscle (EC50)	ChEMBL.	8496906

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: CHEMBL28684
PubChem: 10107643

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 39838