TDR Targets

Basic information

Technical information

TDR Targets ID: 31626
Name: 1,3-dipropyl-7-prop-2-ynylpurine-2,6-dione
MW: 274.318 | Formula: C14H18N4O2
H donors: 0 H acceptors: 3 LogP: 1.57 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C#CCn1cnc2c1c(=O)n(CCC)c(=O)n2CCC
InChi: 1S/C14H18N4O2/c1-4-7-16-10-15-12-11(16)13(19)18(9-6-3)14(20)17(12)8-5-2/h1,10H,5-9H2,2-3H3
InChiKey: ZJNGTKZTSFZGPQ-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

1,3-dipropyl-7-prop-2-ynyl-purine-2,6-dione
7-propargyl-1,3-dipropyl-xanthine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References
Cavia porcellus	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
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Onchocerca volvulus		Adenosine A2a receptor	409 aa	350 aa	23.1 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2a receptor	409 aa	453 aa	25.4 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2a receptor	409 aa	446 aa	26.0 %
Schistosoma japonicum	ko:K04255 opsin 4 (melanopsin), putative	Adenosine A2a receptor	409 aa	355 aa	20.6 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2a receptor	409 aa	356 aa	27.5 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2a receptor	409 aa	380 aa	24.7 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0012	0.0001
Chlamydia trachomatis	dihydrofolate reductase	0.4008	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.4008	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0023	0.0012	0.0001
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0026	0.0022	0.001
Schistosoma mansoni	dihydrofolate reductase	0.4008	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0024	0.0022
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.2163	0.5377	1
Echinococcus granulosus	dihydrofolate reductase	0.4008	1	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0026	0.0022	0.001
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0091	0.0091
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0026	0.0022	0.001
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0012	0.0001
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0045	0.0069	0.0047
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0026	0.0022	0.001
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0026	0.0022	0.001
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0012	0.0001
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0024	0.0004
Leishmania major	cytochrome p450-like protein	0.0045	0.0069	0.0106
Loa Loa (eye worm)	CYP4Cod1	0.0045	0.0069	0.0066
Echinococcus granulosus	multidrug resistance protein 1	0.0023	0.0012	0.0001
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0436	0.105	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0012	0.001
Echinococcus granulosus	thymidylate synthase	0.0436	0.105	0.1039
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0024	0.0004
Echinococcus granulosus	multidrug resistance protein 1	0.0023	0.0012	0.0001
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0026	0.0022	0.0018
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0024	0.0022
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0026	0.0022	0.001
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.2163	0.5377	1
Brugia malayi	multidrug resistance protein 3	0.0023	0.0012	0.0012
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0069	0.0066
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0436	0.105	0.103
Loa Loa (eye worm)	cytochrome P450 family protein	0.0088	0.0175	0.0173
Giardia lamblia	DNA repair protein RAD52	0.0375	0.0897	0.5
Mycobacterium tuberculosis	Hypothetical protein	0.0208	0.0476	0.0464
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0208	0.0476	0.0848
Leishmania major	hypothetical protein, conserved	0.0027	0.0024	0.0022
Brugia malayi	cytochrome P450	0.0026	0.0022	0.0022
Loa Loa (eye worm)	dihydrofolate reductase	0.4008	1	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0023	0.0012	0.001
Schistosoma mansoni	cytochrome P450	0.0026	0.0022	0.001
Brugia malayi	hypothetical protein	0.0208	0.0476	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0045
Echinococcus multilocularis	thymidylate synthase	0.0436	0.105	0.1039
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0026	0.0022	0.001
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.4008	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0045	0.0069	0.0088
Echinococcus granulosus	cytochrome P450 2K1	0.0026	0.0022	0.001
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0375	0.0897	1
Echinococcus granulosus	multidrug resistance protein 1	0.0023	0.0012	0.0001
Mycobacterium ulcerans	thymidylate synthase	0.0436	0.105	0.103
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0012	0.001
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0026	0.0022	0.001
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0012	0.0001
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0026	0.0022	0.001
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0024	0.0004
Onchocerca volvulus		0.0436	0.105	1
Echinococcus multilocularis	dihydrofolate reductase	0.4008	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0026	0.0022	0.001
Leishmania major	cytochrome p450-like protein	0.0026	0.0022	0.0018
Brugia malayi	Dihydrofolate reductase	0.4008	1	1
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0026	0.0022	0.0018
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0091	0.0091
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0022	0.0022
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0023	0.0012	0.001
Leishmania major	cytochrome p450-like protein	0.0026	0.0022	0.0018
Entamoeba histolytica	hypothetical protein	0.0107	0.0224	0.2389
Loa Loa (eye worm)	thymidylate synthase	0.0436	0.105	0.1047
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0026	0.0022	0.001
Brugia malayi	Cytochrome P450 family protein	0.0088	0.0175	0.0175
Brugia malayi	ABC transporter family protein	0.0023	0.0012	0.0012
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0012	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0091	0.0088
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.2163	0.5377	1
Echinococcus multilocularis		0.0026	0.0022	0.001
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0012	0.0001
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0026	0.0022	0.001
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0069	0.0069
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0026	0.0022	0.001
Brugia malayi	hypothetical protein	0.0027	0.0024	0.0024
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.2163	0.5377	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0048	0.0036
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0026	0.0022	0.001
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0026	0.0022	0.001
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0069	0.0069
Brugia malayi	thymidylate synthase	0.0436	0.105	0.105
Schistosoma mansoni	hypothetical protein	0.0026	0.0022	0.001
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0069	0.0066
Trypanosoma cruzi	cytochrome P450, putative	0.0045	0.0069	0.0088
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.4008	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0026	0.0022	0.001
Trichomonas vaginalis	conserved hypothetical protein	0.0208	0.0476	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0012	0.0001
Loa Loa (eye worm)	cytochrome P450	0.0026	0.0022	0.0019
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0026	0.0022	0.001
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0023	0.0012	0.0001
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0436	0.105	0.1039
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.2163	0.5377	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0026	0.0022	0.001
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0024	0.0021
Trypanosoma cruzi	cytochrome P450, putative	0.0045	0.0069	0.0088
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0024	0.0022
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0023	0.0012	0.0001
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0026	0.0022	0.001
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0012	0.0009
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0048	0.0048
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0091	0.0088
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0024	0.0022
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0026	0.0022	0.001
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0107	0.0224	0.2389
Echinococcus multilocularis	multidrug resistance protein 1	0.0023	0.0012	0.0001
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.2163	0.5377	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 0.4 uM	Compound was evaluated for its ability to antagonise cyclic [3H]-AMP accumulation in [3H]-adenine-labeled guinea pig cerebral cortical slices.	ChEMBL.	3806581
Ki (functional)	= 0.4 uM	Compound was evaluated for its ability to antagonise cyclic [3H]-AMP accumulation in [3H]-adenine-labeled guinea pig cerebral cortical slices.	ChEMBL.	3806581
Ki (binding)	= 0.6 uM	Ability to inhibit binding of 1 nM [3H]-cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes	ChEMBL.	3806581
Ki (binding)	= 0.6 uM	Ability to inhibit binding of 1 nM [3H]-cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes	ChEMBL.	3806581
Selectivity ratio (binding)	= 1.5	Selectivity was expressed as the ratio is Ki of adenosine A1 receptor to that of adenosine A2 receptor	ChEMBL.	3806581

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: CHEMBL25223
PubChem: 11637638

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 31626