TDR Targets

Basic information

Technical information

TDR Targets ID: 328877
Name: 4-[2-[[6-[(4-nitrophenyl)methylsulfanyl]purin -9-yl]methyl]phenyl]phenol
MW: 469.515 | Formula: C25H19N5O3S
H donors: 1 H acceptors: 6 LogP: 5.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1)c1ccccc1Cn1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C25H19N5O3S/c31-21-11-7-18(8-12-21)22-4-2-1-3-19(22)13-29-16-28-23-24(29)26-15-27-25(23)34-14-17-5-9-20(10-6-17)30(32)33/h1-12,15-16,31H,13-14H2
InChiKey: BTDUKDRJFXGXRS-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

4-[2-[[6-[(4-nitrophenyl)methylthio]-9-purinyl]methyl]phenyl]phenol
4-[2-[[6-[(4-nitrobenzyl)thio]purin-9-yl]methyl]phenyl]phenol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 29 (equilibrative nucleoside transporter), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	Get druggable targets OG5_127378	All targets in OG5_127378
Candida albicans	possible nucleoside transporter	Get druggable targets OG5_127378	All targets in OG5_127378
Echinococcus multilocularis	equilibrative nucleoside transporter 3	Get druggable targets OG5_127378	All targets in OG5_127378
Echinococcus multilocularis	equilibrative nucleoside transporter 3	Get druggable targets OG5_127378	All targets in OG5_127378
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127378	All targets in OG5_127378
Schistosoma japonicum	Equilibrative nucleoside transporter 3, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Entamoeba histolytica	nucleoside transporter, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Echinococcus multilocularis	equilibrative nucleoside transporter protein	Get druggable targets OG5_127378	All targets in OG5_127378
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127378	All targets in OG5_127378
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	Get druggable targets OG5_127378	All targets in OG5_127378
Echinococcus granulosus	equilibrative nucleoside transporter 3	Get druggable targets OG5_127378	All targets in OG5_127378
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127378	All targets in OG5_127378
Echinococcus granulosus	equilibrative nucleoside transporter	Get druggable targets OG5_127378	All targets in OG5_127378
Brugia malayi	hypothetical protein	Get druggable targets OG5_127378	All targets in OG5_127378
Giardia lamblia	Hypothetical protein	Get druggable targets OG5_127378	All targets in OG5_127378
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Brugia malayi	Nucleoside transporter family protein	Get druggable targets OG5_127378	All targets in OG5_127378
Candida albicans	possible nucleoside transporter	Get druggable targets OG5_127378	All targets in OG5_127378

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	purine nucleoside transporter	solute carrier family 29 (equilibrative nucleoside transporter), member 1	456 aa	396 aa	24.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.7408	0.7408
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0049	0.3322	0.207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.4901	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.6753	0.6753
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.9363	0.9363
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0033	0.1372	0.1372
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.1579	0.1579
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0033	0.1372	0.1372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.4826	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0067	0.5555	0.5555
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.1579	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0082	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.4826	0.4826
Brugia malayi	hypothetical protein	0.0098	0.9363	0.9262
Giardia lamblia	GTOR	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.4901	0.4901
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.4161	0.4161
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.4161	0.4161
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.1579	0.0239
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0082	0.7418	0.6934
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0729	0.0729
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	0.9363	0.9363
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.7408	0.7408
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.4171	0.4171
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0098	0.9363	1
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	0.9363	0.9363
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0033	0.1372	0.1372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.6753	0.6753
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	1	1
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0081	0.7273	0.684
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0033	0.1372	0.1372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.5829	0.5829
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.4171	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.6753	0.6753
Echinococcus multilocularis	equilibrative nucleoside transporter protein	0.0098	0.9363	0.9262
Echinococcus granulosus	equilibrative nucleoside transporter 3	0.0098	0.9363	0.9262
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	1	1
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	0.9363	0.9363
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0035	0.1579	0.0239
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0043	0.2592	0.1204
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0098	0.9363	0.9262
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.4171	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.4161	0.4161
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	0.9363	0.9363
Loa Loa (eye worm)	steroid hormone receptor	0.0033	0.1372	0.1372
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Loa Loa (eye worm)	hypothetical protein	0.0098	0.9363	0.9363
Echinococcus granulosus	equilibrative nucleoside transporter	0.0098	0.9363	0.9262
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1372	0.1372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	1	1
Brugia malayi	Nucleoside transporter family protein	0.0098	0.9363	0.9262
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0035	0.1579	0.0239
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.4901	0.4901
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0077	0.6753	1
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0098	0.9363	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.6753	0.6753
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0033	0.1372	0.1372
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0082	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.6753	0.6753
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0033	0.1372	0.1372
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0033	0.1372	0.1372
Trypanosoma cruzi	target of rapamycin kinase 3	0.0082	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.4171	0.4171
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0103	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.8147	0.8147
Loa Loa (eye worm)	hypothetical protein	0.0098	0.9363	0.9363
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0035	0.1579	0.0239
Loa Loa (eye worm)	phosphatidylinositol 3	0.0103	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0103	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 154 nM	Inhibition of [3H]-NBTI binding to nucleoside transport protein of human erythrocyte membrane	ChEMBL.	15481982
Ki (binding)	= 154 nM	Inhibition of [3H]-NBTI binding to nucleoside transport protein of human erythrocyte membrane	ChEMBL.	15481982

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

PubChem: 11476919

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 328877