TDR Targets

Basic information

Technical information

TDR Targets ID: 781700
Name: 3-(2-ethoxyethyl)-10-(4-ethoxyphenyl)-1-methy l-6,7,8,9-tetrahydropurino[8,7-b][1,3]diazepi ne-2,4-dione
MW: 427.497 | Formula: C22H29N5O4
H donors: 0 H acceptors: 3 LogP: 2.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOCCn1c(=O)n(C)c2c(c1=O)n1CCCCN(c1n2)c1ccc(cc1)OCC
InChi: 1S/C22H29N5O4/c1-4-30-15-14-27-20(28)18-19(24(3)22(27)29)23-21-25(12-6-7-13-26(18)21)16-8-10-17(11-9-16)31-5-2/h8-11H,4-7,12-15H2,1-3H3
InChiKey: NTOYVSQCPRCPTB-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-(2-ethoxyethyl)-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[8,7-b][1,3]diazepine-2,4-quinone
ZINC04370620
BAS 13030561

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
Plasmodium vivax	aspartyl proteinase, putative	0.0012	0	0.5
Brugia malayi	MH2 domain containing protein	0.0122	0.2232	0.2232
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1479	0.1479
Onchocerca volvulus		0.0085	0.1479	1
Brugia malayi	Carboxylesterase family protein	0.0085	0.1479	0.1479
Plasmodium falciparum	plasmepsin VI	0.0012	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0085	0.1479	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1479	0.1479
Plasmodium falciparum	plasmepsin IX	0.0012	0	0.5
Onchocerca volvulus		0.0085	0.1479	1
Plasmodium falciparum	plasmepsin X	0.0012	0	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0502	1	1
Schistosoma mansoni	hypothetical protein	0.0173	0.3274	0.3274
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1479	0.1479
Plasmodium falciparum	plasmepsin VIII, putative	0.0012	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0502	1	1
Toxoplasma gondii	aspartyl protease ASP1	0.0012	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0502	1	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0012	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0502	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0085	0.1479	0.1479
Toxoplasma gondii	aspartyl protease	0.0012	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1641	0.1641
Plasmodium vivax	aspartyl proteinase, putative	0.0012	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1641	0.1641
Plasmodium falciparum	plasmepsin IV	0.0012	0	0.5
Plasmodium falciparum	plasmepsin I	0.0012	0	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0085	0.1479	0.1479
Brugia malayi	Carboxylesterase family protein	0.0502	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.1641	0.1641
Trichomonas vaginalis	spcc417.12 protein, putative	0.0085	0.1479	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.1641	0.1641
Plasmodium falciparum	plasmepsin II	0.0012	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0085	0.1479	0.1479
Brugia malayi	TAR-binding protein	0.0065	0.1065	0.1065
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1479	0.1479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1641	0.1641
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1641	0.1641
Onchocerca volvulus		0.0085	0.1479	1
Echinococcus multilocularis	geminin	0.0173	0.3274	0.3274
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1479	0.1479
Echinococcus granulosus	carboxylesterase 5A	0.0502	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.1065	0.1065
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0085	0.1479	0.1479
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.1065	0.1065
Brugia malayi	Carboxylesterase family protein	0.0085	0.1479	0.1479
Plasmodium vivax	aspartyl protease, putative	0.0012	0	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.2232	0.2232
Schistosoma mansoni	hypothetical protein	0.0173	0.3274	0.3274
Mycobacterium ulcerans	carboxylesterase, LipT	0.0085	0.1479	0.5
Schistosoma mansoni	acetylcholinesterase	0.0085	0.1479	0.1479
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.1065	0.1065
Loa Loa (eye worm)	carboxylesterase	0.0085	0.1479	0.1479
Echinococcus multilocularis	acetylcholinesterase	0.0502	1	1
Brugia malayi	Carboxylesterase family protein	0.0085	0.1479	0.1479
Brugia malayi	hypothetical protein	0.0085	0.1479	0.1479
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1479	0.1479
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1479	0.1479
Echinococcus granulosus	acetylcholinesterase	0.0502	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0085	0.1479	0.1479
Echinococcus granulosus	neuroligin	0.0085	0.1479	0.1479
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0012	0	0.5
Plasmodium vivax	aspartyl protease, putative	0.0012	0	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0085	0.1479	0.5
Echinococcus granulosus	tar DNA binding protein	0.0065	0.1065	0.1065
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1641	0.1641
Echinococcus granulosus	BC026374 protein S09 family	0.0085	0.1479	0.1479
Loa Loa (eye worm)	RNA binding protein	0.0065	0.1065	0.1065
Brugia malayi	RNA binding protein	0.0065	0.1065	0.1065
Onchocerca volvulus		0.0085	0.1479	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1065	0.1065
Loa Loa (eye worm)	acetylcholinesterase 1	0.0502	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1065	0.1065
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.1065	0.1065
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.2232	0.2232
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1065	0.1065
Loa Loa (eye worm)	carboxylesterase	0.0085	0.1479	0.1479
Echinococcus granulosus	geminin	0.0173	0.3274	0.3274
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0085	0.1479	0.1479
Plasmodium vivax	aspartyl protease, putative	0.0012	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1065	0.1065
Schistosoma mansoni	gliotactin	0.0085	0.1479	0.1479
Echinococcus multilocularis	neuroligin	0.0085	0.1479	0.1479
Echinococcus multilocularis	para nitrobenzyl esterase	0.0085	0.1479	0.1479
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0085	0.1479	0.5
Plasmodium vivax	plasmepsin V, putative	0.0012	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1479	0.1479
Onchocerca volvulus		0.0085	0.1479	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0085	0.1479	1
Plasmodium falciparum	plasmepsin V	0.0012	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1641	0.1641
Schistosoma mansoni	memapsin-2 (A01 family)	0.0309	0.6049	0.6049
Plasmodium vivax	plasmepsin IV, putative	0.0012	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1065	0.1065
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1479	0.1479
Plasmodium falciparum	plasmepsin III	0.0012	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1641	0.1641
Toxoplasma gondii	aspartyl protease ASP3	0.0012	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0085	0.1479	0.1479
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1479	0.1479
Plasmodium falciparum	plasmepsin VII	0.0012	0	0.5

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 781700