TDR Targets

Basic information

Technical information

TDR Targets ID: 337210
Name: 2-anilino-9-(4-methoxybutyl)-3H-purin-6-one
MW: 313.354 | Formula: C16H19N5O2
H donors: 2 H acceptors: 4 LogP: 2.41 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COCCCCn1cnc2c1nc(Nc1ccccc1)nc2O
InChi: 1S/C16H19N5O2/c1-23-10-6-5-9-21-11-17-13-14(21)19-16(20-15(13)22)18-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,18,19,20,22)
InChiKey: BZGRDSWARQAHBO-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

9-(4-methoxybutyl)-2-phenylazanyl-3H-purin-6-one
9-(4-methoxybutyl)-2-(phenylamino)-3H-purin-6-one
AIDS-280033
AIDS280033
6H-Purin-6-one, 1,9-dihydro-9-(4-methoxybutyl)-2-(phenylamino)-

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)	Thymidine kinase	Starlite/ChEMBL	References
Human herpesvirus 2	Thymidine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	Deoxynucleoside kinase	Get druggable targets OG5_131626	All targets in OG5_131626

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
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0195	0.0219
Brugia malayi	Cathepsin L-like precursor	0.0112	0.0606	0.0678
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0112	0.0606	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0112	0.0606	0.0602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Plasmodium vivax	vivapain-2	0.0112	0.0606	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Echinococcus multilocularis	cysteine protease	0.0112	0.0606	0.0602
Plasmodium vivax	vivapain-2	0.0112	0.0606	1
Onchocerca volvulus		0.0112	0.0606	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0249	0.2481	0.2775
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0082	0.0195	0.0215
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Entamoeba histolytica	cysteine proteinase, putative	0.0112	0.0606	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0112	0.0606	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0082	0.0195	0.0219
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0606	0.0678
Brugia malayi	Papain family cysteine protease containing protein	0.0112	0.0606	0.0678
Brugia malayi	Papain family cysteine protease containing protein	0.0068	0.0004	0.0004
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Brugia malayi	Cathepsin L-like precursor	0.0082	0.0195	0.0219
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0112	0.0606	0.0674
Giardia lamblia	Deoxynucleoside kinase	0.0455	0.5293	1
Onchocerca volvulus	Cathepsin L homolog	0.0112	0.0606	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0068	0.0004	0.0004
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0068	0.0004	0.0004
Trypanosoma cruzi	cruzipain precursor, putative	0.0112	0.0606	0.0674
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Onchocerca volvulus		0.0112	0.0606	1
Toxoplasma gondii	cathepsin B	0.0249	0.2481	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0112	0.0606	0.0674
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Brugia malayi	Cathepsin L-like precursor	0.0112	0.0606	0.0678
Onchocerca volvulus		0.0112	0.0606	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.072	0.8931	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0428	0.0479
Onchocerca volvulus		0.0112	0.0606	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Echinococcus granulosus	cathepsin l1	0.0082	0.0195	0.0215
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Schistosoma mansoni	cathepsin F (C01 family)	0.0112	0.0606	0.0678
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.0606	0.0674
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.0606	0.0674
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.0428	0.0479
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.0195	0.0773
Onchocerca volvulus		0.0112	0.0606	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Echinococcus granulosus	cathepsin b	0.072	0.8931	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0112	0.0606	0.0602
Brugia malayi	Cathepsin L-like precursor	0.0082	0.0195	0.0219
Loa Loa (eye worm)	ctsf protein	0.0112	0.0606	0.0678
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0249	0.2481	0.2778
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0195	0.0219
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0112	0.0606	0.243
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0249	0.2481	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Brugia malayi	cathepsin B-like cysteine proteinase	0.072	0.8931	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.072	0.8931	1
Echinococcus multilocularis	cathepsin b	0.072	0.8931	0.893
Echinococcus multilocularis	cathepsin b	0.072	0.8931	0.893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0112	0.0606	0.243
Brugia malayi	cathepsin L-like precursor	0.0082	0.0195	0.0219
Onchocerca volvulus		0.0112	0.0606	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0112	0.0606	0.0678
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0112	0.0606	0.0678
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Onchocerca volvulus	Cathepsin F homolog	0.0112	0.0606	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.0428	0.0479
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.072	0.8931	1
Loa Loa (eye worm)	cathepsin B	0.0249	0.2481	0.2778
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0082	0.0195	0.0773
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Brugia malayi	Papain family cysteine protease containing protein	0.0068	0.0004	0.0004
Brugia malayi	Cathepsin L-like precursor	0.0112	0.0606	0.0678
Brugia malayi	Cathepsin L-like precursor	0.0112	0.0606	0.0678
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.072	0.8931	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0112	0.0606	0.0602
Loa Loa (eye worm)	hypothetical protein	0.072	0.8931	1
Onchocerca volvulus	Cathepsin L homolog	0.0112	0.0606	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.072	0.8931	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0112	0.0606	0.0678
Entamoeba histolytica	cysteine proteinase, putative	0.0082	0.0195	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.0606	0.0674
Entamoeba histolytica	cysteine proteinase, putative	0.0112	0.0606	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0112	0.0606	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Onchocerca volvulus		0.0112	0.0606	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.0428	0.0479
Brugia malayi	Cathepsin L-like precursor	0.0112	0.0606	0.0678
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Echinococcus granulosus	cathepsin b	0.072	0.8931	1
Loa Loa (eye worm)	cysteine protease	0.0112	0.0606	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0195	0.0219
Echinococcus multilocularis	cathepsin L cysteine protease	0.0112	0.0606	0.0602
Entamoeba histolytica	cysteine protease, putative	0.0112	0.0606	1
Brugia malayi	Cathepsin L-like precursor	0.0112	0.0606	0.0678
Schistosoma mansoni	cathepsin F (C01 family)	0.0082	0.0195	0.0219
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0112	0.0606	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0249	0.2481	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0112	0.0606	0.243
Echinococcus multilocularis	cysteine protease	0.0112	0.0606	0.0602
Trypanosoma cruzi	cysteine peptidase, putative	0.0112	0.0606	0.0674
Echinococcus granulosus	cathepsin l1	0.0112	0.0606	0.0674
Loa Loa (eye worm)	fibroinase	0.0112	0.0606	0.0678
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0068	0.0004	0.0004
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0249	0.2481	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 uM	Inhibitory concentration against herpes simplex virus type 1 thymidine kinase	ChEMBL.	15916444
IC50 (binding)	= 12 uM	Inhibitory concentration against herpes simplex virus type 1 thymidine kinase	ChEMBL.	15916444
IC50 (binding)	= 14 uM	Inhibitory concentration against herpes simplex virus type 2 thymidine kinase	ChEMBL.	15916444
IC50 (binding)	= 14 uM	Inhibitory concentration against herpes simplex virus type 2 thymidine kinase	ChEMBL.	15916444

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: CHEMBL192209
PubChem: 6320880

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 337210