TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 284.292 | Formula: C10H12N4O4S
H donors: 4 H acceptors: 6 LogP: -2.09 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OCC1OC([C@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2S
InChi: 1S/C10H12N4O4S/c15-1-3-7(16)8(17)9(18-3)5-4-6(14-13-5)10(19)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,19)/t3?,7?,8-,9?/m0/s1
InChiKey: LQKUBPCOEHEOEC-IZBJWFFNSA-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

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
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0228	0.711
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0228	0.0375
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0024	0.0306	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0138	0.0354
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0686	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0072	0.0044
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0228	0.0375
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0686	0.1063
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.313	1
Onchocerca volvulus		0.0028	0.0369	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0228	0.02
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0072	0.0044
Schistosoma mansoni	cpg binding protein	0.003	0.0394	0.0648
Echinococcus multilocularis	dnaJ subfamily B	0.04	0.6075	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0228	0.7191
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0686	0.1129
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0228	0.0303
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0228	0.0303
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0024	0.0306	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0228	0.3035
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0656	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Leishmania major	hypothetical protein, conserved	0.0208	0.313	1
Loa Loa (eye worm)	hypothetical protein	0.0656	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0369	0.0342
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0686	0.1063
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0228	0.711
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0686	0.1063
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.313	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0306	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0228	0.0644
Trypanosoma brucei	unspecified product	0.0013	0.0138	0.0354
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0306	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0228	0.5
Schistosoma mansoni	hypothetical protein	0.04	0.6075	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.007	0.0634
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0228	0.0644
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0228	0.02
Loa Loa (eye worm)	hypothetical protein	0.0656	1	1
Trypanosoma brucei	unspecified product	0.0013	0.0138	0.0354
Mycobacterium tuberculosis	Conserved protein	0.0024	0.0306	1
Echinococcus multilocularis	cpg binding protein	0.003	0.0394	0.0578
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0024	0.0306	0.0432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0138	0.0354
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0228	0.0644
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0228	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0369	0.0608
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0228	0.0644
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0228	0.0303
Plasmodium vivax	DNA repair protein REV1, putative	0.0006	0.0028	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0024	0.0306	0.0895
Plasmodium falciparum	DNA repair protein REV1, putative	0.0006	0.0028	0.5
Schistosoma mansoni	DNA polymerase IV / kappa	0.0006	0.0028	0.0046
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0686	0.1129
Echinococcus granulosus	cpg binding protein	0.003	0.0394	0.0578
Echinococcus granulosus	citrate lyase subunit beta protein	0.0024	0.0306	0.0432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.0024	0.0306	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0138	0.0354
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0852	0.1403
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0072	0.0044
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0228	0.0375
Echinococcus granulosus	dnaJ subfamily B	0.04	0.6075	1
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0228	0.0303
Trypanosoma brucei	unspecified product	0.0019	0.0228	0.0644
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0024	0.0306	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0045	0.0074
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0228	0.0644
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0754	0.0728
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0228	0.0303
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0686	0.066
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Schistosoma mansoni	cpg binding protein	0.003	0.0394	0.0648
Trypanosoma brucei	hypothetical protein, conserved	0.0208	0.313	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Leishmania major	DNA polymerase eta, putative	0.0019	0.0228	0.0644
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0024	0.0306	0.0895
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0369	0.5183
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0686	0.1063
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0686	0.1129
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0228	0.3035
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0024	0.0306	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0228	0.0303
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0228	0.0644
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0228	0.7191
Toxoplasma gondii	hypothetical protein	0.0656	1	1
Leishmania major	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0024	0.0306	0.0895
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0228	0.0644

Activities

Activity type	Activity value	Assay description	Source	Reference
Rating (functional)	= 0	Virus rating of against herpes simplex virus type 2	ChEMBL.	2539476
Rating (functional)	= 0.9	Virus rating against rhinovirus type 1A	ChEMBL.	2539476
Rating (functional)	= 1	Virus rating against adenovirus type 2	ChEMBL.	2539476
Rating (functional)	= 1.1	Virus rating against parainfluenza virus type 3	ChEMBL.	2539476

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: 373635

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 280022