TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.412 | Formula: C17H17N5O6S
H donors: 3 H acceptors: 8 LogP: 0.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2CSc1cccc(c1)[N+](=O)[O-]
InChi: 1S/C17H17N5O6S/c23-5-12-14(24)15(25)17(28-12)21-8-20-13-11(18-7-19-16(13)21)6-29-10-3-1-2-9(4-10)22(26)27/h1-4,7-8,12,14-15,17,23-25H,5-6H2/t12-,14-,15-,17-/m1/s1
InChiKey: LJGZCWRVKLFDTC-DNNBLBMLSA-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

No synonyms found for this compound

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
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Giardia lamblia	Hypothetical protein	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
Loa Loa (eye worm)	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
Echinococcus granulosus	equilibrative nucleoside transporter	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
Entamoeba histolytica	nucleoside transporter, putative	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
Brugia malayi	Nucleoside transporter family 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
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	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 multilocularis	equilibrative nucleoside transporter 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
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
Schistosoma japonicum	Equilibrative nucleoside transporter 3, putative	Get druggable targets OG5_127378	All targets in OG5_127378
Brugia malayi	hypothetical protein	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
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5575	1
Schistosoma mansoni	inhibitor of apoptosis protein	0.0058	0.5106	0.9159
Loa Loa (eye worm)	hypothetical protein	0.0098	1	1
Entamoeba histolytica	nucleoside transporter, putative	0.0098	1	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0058	0.5106	0.5106
Loa Loa (eye worm)	hypothetical protein	0.0058	0.5106	0.5106
Toxoplasma gondii	cathepsin CPL	0.0022	0.0774	0.2048
Loa Loa (eye worm)	cysteine protease	0.0022	0.0774	0.0774
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0022	0.0774	0.0774
Leishmania major	hypothetical protein, conserved	0.004	0.2968	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Echinococcus granulosus	tissue type plasminogen activator	0.004	0.2968	0.2968
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0774	0.0774
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0022	0.0774	0.0774
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Entamoeba histolytica	cysteine protease, putative	0.0022	0.0774	0.0577
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0774	0.0774
Loa Loa (eye worm)	RNA binding protein	0.0062	0.5575	0.5575
Onchocerca volvulus		0.0058	0.5106	0.4695
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0098	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0022	0.0774	0.0774
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.3512	0.3512
Toxoplasma gondii	kringle domain-containing protein	0.004	0.2968	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Echinococcus granulosus	equilibrative nucleoside transporter	0.0098	1	1
Brugia malayi	Kringle domain containing protein	0.004	0.2968	0.2968
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5575	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.5575	0.5575
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.5575	0.5575
Brugia malayi	hypothetical protein	0.0098	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0022	0.0774	0.0774
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.3512	0.3512
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.3512	0.3512
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0098	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0022	0.0774	0.2048
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0022	0.0774	0.0774
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0774	0.0774
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0022	0.0774	0.0774
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Echinococcus granulosus	inhibitor of apoptosis protein	0.0058	0.5106	0.5106
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Schistosoma mansoni	hypothetical protein	0.0058	0.5106	0.9159
Onchocerca volvulus	Deterin homolog	0.0058	0.5106	0.4695
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Brugia malayi	RNA binding protein	0.0062	0.5575	0.5575
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Echinococcus multilocularis	cysteine protease	0.0022	0.0774	0.0774
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.3512	0.63
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0774	0.1389
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0774	0.0774
Giardia lamblia	Hypothetical protein	0.0098	1	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0774	0.1389
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0058	0.5106	0.5106
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5575	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.2145	0.2145
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0774	0.2048
Echinococcus granulosus	tar DNA binding protein	0.0062	0.5575	0.5575
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0774	0.0774
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0058	0.5106	0.5106
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0774	0.0577
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0774	0.0577
Loa Loa (eye worm)	hypothetical protein	0.004	0.2968	0.2968
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.2145	0.2145
Schistosoma mansoni	hypothetical protein	0.004	0.2968	0.5324
Brugia malayi	TAR-binding protein	0.0062	0.5575	0.5575
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5575	1
Schistosoma mansoni	protein kinase	0.0017	0.0209	0.0375
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.3512	0.3512
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.3993	0.3993
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0022	0.0774	0.0774
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.5575	0.5575
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0098	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Schistosoma mansoni	hypothetical protein	0.0033	0.2145	0.3848
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0058	0.5106	0.5106
Loa Loa (eye worm)	TK/ROR protein kinase	0.004	0.2968	0.2968
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0774	0.0774
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.3512	0.63
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5575	1
Echinococcus granulosus	equilibrative nucleoside transporter 3	0.0098	1	1
Echinococcus multilocularis	tissue type plasminogen activator	0.004	0.2968	0.2968
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0098	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.3512	0.3512
Loa Loa (eye worm)	fibroinase	0.0022	0.0774	0.0774
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.3993	0.3993
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.2968	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Echinococcus multilocularis	equilibrative nucleoside transporter protein	0.0098	1	1
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0081	0.7942	0.7942
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Leishmania major	cysteine peptidase A (CPA)	0.0022	0.0774	0.2048
Loa Loa (eye worm)	ctsf protein	0.0022	0.0774	0.0774
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.0774	0.0577
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0774	0.0577
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0774	0.0774
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.0774	0.0577
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0774	0.2048
Plasmodium falciparum	cysteine repeat modular protein 1	0.004	0.2968	1
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0774	0.0774
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0058	0.5106	0.5106
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0058	0.5106	0.9159
Echinococcus multilocularis	cathepsin L cysteine protease	0.0022	0.0774	0.0774
Echinococcus multilocularis	cysteine protease	0.0022	0.0774	0.0774
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0774	0.2048
Brugia malayi	hypothetical protein	0.0017	0.0209	0.0209
Onchocerca volvulus		0.004	0.2968	0.2378
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.3512	0.3512
Brugia malayi	Protein kinase domain containing protein	0.004	0.2968	0.2968
Loa Loa (eye worm)	hypothetical protein	0.0048	0.3993	0.3993
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0774	0.2048
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Loa Loa (eye worm)	hypothetical protein	0.0058	0.5106	0.5106
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.004	0.2968	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Leishmania major	cathepsin L-like protease	0.0022	0.0774	0.2048
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	1	1
Loa Loa (eye worm)	hypothetical protein	0.0098	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.3993	0.3993
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0209	0.0209
Schistosoma mansoni	equilibrative nucleoside transporter	0.0017	0.0209	0.0375
Echinococcus granulosus	cathepsin l1	0.0022	0.0774	0.0774
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.5575	0.5575
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0774	1
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0098	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.3512	0.63
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0774	0.0577

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.32	Binding affinity to ENT1 transporter (unknown origin)	ChEMBL.	18289860
Log IC50 (binding)	= 8.32	Binding affinity to ENT1 transporter (unknown origin)	ChEMBL.	18289860

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

No external resources registered for this compound

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 514079