TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.413 | Formula: C14H22N4O6S
H donors: 1 H acceptors: 6 LogP: 2.93 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(CN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CC(C)C)C
InChi: 1S/C14H22N4O6S/c1-9(2)7-16(8-10(3)4)14-12(17(19)20)5-11(25(15,23)24)6-13(14)18(21)22/h5-6,9-10H,7-8H2,1-4H3,(H2,15,23,24)
InChiKey: XUINYTUWSNQCGF-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

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
Plasmodium falciparum	tubulin beta chain	0.0654453	1	1
Entamoeba histolytica	tubulin family protein	0.0654453	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0482416	0.533634	0.409701
Echinococcus multilocularis	tubulin alpha 1C chain	0.0482416	0.533634	0.409701
Leishmania major	zeta tubulin, putative	0.0610338	0.880413	0.822195
Trichomonas vaginalis	tubulin gamma chain, putative	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Echinococcus multilocularis	hypothetical protein	0.0482416	0.533634	0.409701
Giardia lamblia	Alpha-tubulin	0.0482416	0.533634	0.304603
Schistosoma mansoni	tubulin subunit beta	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Toxoplasma gondii	beta tubulin	0.0654453	1	1
Echinococcus granulosus	tubulin alpha chain	0.0482416	0.533634	0.409701
Echinococcus granulosus	tubulin alpha 1C chain	0.0482416	0.533634	0.409701
Plasmodium falciparum	alpha tubulin 2	0.0482416	0.533634	0.306598
Giardia lamblia	Beta tubulin	0.0654453	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0482416	0.533634	0.409701
Schistosoma mansoni	tubulin subunit beta	0.0654453	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0654453	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0406348	0.327424	0.148692
Plasmodium vivax	tubulin alpha chain, putative	0.0482416	0.533634	0.306598
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0316253	0.0831889	0.0831889
Loa Loa (eye worm)	alpha-tubulin	0.0482416	0.533634	0.533634
Brugia malayi	alpha-tubulin	0.0482416	0.533634	0.304603
Trichomonas vaginalis	tubulin gamma chain, putative	0.040706	0.329353	0.329353
Trypanosoma cruzi	zeta tubulin, putative	0.0610338	0.880413	0.822195
Echinococcus multilocularis	tubulin alpha 1C chain	0.0482416	0.533634	0.409701
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Schistosoma mansoni	tubulin subunit alpha	0.0482416	0.533634	0.306598
Echinococcus granulosus	tubulin subunit TubB	0.0482416	0.533634	0.409701
Loa Loa (eye worm)	tubulin alpha chain	0.0482416	0.533634	0.533634
Giardia lamblia	Alpha-tubulin	0.0482416	0.533634	0.304603
Plasmodium falciparum	tubulin gamma chain	0.040706	0.329353	0.00286857
Trypanosoma brucei	beta tubulin	0.0654453	1	1
Trypanosoma cruzi	zeta tubulin, putative	0.0610338	0.880413	0.822195
Echinococcus granulosus	beta tubulin	0.0654453	1	1
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Brugia malayi	Tubulin alpha chain	0.0482416	0.533634	0.304603
Schistosoma mansoni	tubulin subunit beta	0.0654453	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0482416	0.533634	0.533634
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0482416	0.533634	0.533634
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0482416	0.533634	0.533634
Echinococcus granulosus	tubulin alpha 3 chain	0.0482416	0.533634	0.409701
Trypanosoma brucei	beta tubulin	0.0654453	1	1
Schistosoma mansoni	tubulin subunit gamma	0.040706	0.329353	0.00286857
Leishmania major	beta tubulin	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0654453	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0654453	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0654453	1	1
Trypanosoma brucei	beta tubulin	0.0654453	1	1
Schistosoma mansoni	alpha tubulin	0.0482416	0.533634	0.306598
Entamoeba histolytica	tubulin alpha chain, putative	0.0482416	0.533634	0.304603
Trypanosoma brucei	beta tubulin	0.0654453	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0482416	0.533634	0.409701
Loa Loa (eye worm)	tubulin alpha 2	0.0316253	0.0831889	0.0831889
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Leishmania major	beta tubulin	0.0654453	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0482416	0.533634	0.306598
Leishmania major	beta tubulin	0.0654453	1	1
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Trichomonas vaginalis	tubulin gamma chain, putative	0.0406348	0.327424	0.327424
Loa Loa (eye worm)	tubulin alpha chain	0.0482416	0.533634	0.533634
Trypanosoma cruzi	beta tubulin, putative	0.0654453	1	1
Trypanosoma cruzi	tubulin delta chain	0.0432904	0.399413	0.107035
Loa Loa (eye worm)	tubulin beta-1 chain	0.0654453	1	1
Trypanosoma brucei	zeta tubulin, putative	0.0610338	0.880413	0.848634
Echinococcus multilocularis	tubulin alpha chain	0.0482416	0.533634	0.409701
Trypanosoma brucei	tubulin delta chain	0.0432904	0.399413	0.239812
Echinococcus granulosus	Tubulin beta 2C chain	0.0654453	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0654453	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0482416	0.533634	0.409701
Echinococcus multilocularis	Tubulin beta 2C chain	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Echinococcus multilocularis	tubulin alpha chain	0.0482416	0.533634	0.409701
Schistosoma mansoni	tubulin subunit beta	0.0654453	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0482416	0.533634	0.304603
Brugia malayi	tubulin alpha-2 chain	0.0482416	0.533634	0.304603
Echinococcus granulosus	Tubulin alpha 1 chain	0.0482416	0.533634	0.409701
Echinococcus multilocularis	tubulin subunit beta	0.0654453	1	1
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Leishmania major	beta tubulin	0.0654453	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0654453	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0654453	1	1
Trypanosoma brucei	epsilon tubulin	0.0406348	0.327424	0.148692
Leishmania major	beta tubulin	0.0654453	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0482416	0.533634	0.409701
Trichomonas vaginalis	tubulin alpha chain, putative	0.0363013	0.209949	0.209949
Echinococcus granulosus	tubulin beta 1 chain	0.0654453	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0482416	0.533634	0.409701
Trypanosoma brucei	epsilon tubulin	0.0406348	0.327424	0.148692
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0482416	0.533634	0.409701
Echinococcus granulosus	Tubulin beta 2C chain	0.0654453	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.040706	0.329353	0.151134
Loa Loa (eye worm)	hypothetical protein	0.0482416	0.533634	0.533634
Echinococcus multilocularis	tubulin gamma 1 chain	0.040706	0.329353	0.151134
Echinococcus granulosus	tubulin alpha chain	0.0482416	0.533634	0.409701
Echinococcus granulosus	tubulin alpha 3 chain	0.0482416	0.533634	0.409701
Trypanosoma brucei	alpha tubulin	0.0482416	0.533634	0.409701
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Trypanosoma brucei	alpha tubulin	0.0482416	0.533634	0.409701
Echinococcus multilocularis	beta tubulin	0.0654453	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0654453	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0654453	1	1
Trypanosoma brucei	alpha tubulin	0.0482416	0.533634	0.409701
Giardia lamblia	Beta tubulin	0.0654453	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0482416	0.533634	0.409701
Echinococcus multilocularis	tubulin epsilon chain	0.0406348	0.327424	0.148692
Trichomonas vaginalis	tubulin, putative	0.0654453	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0482416	0.533634	0.306598
Trichomonas vaginalis	tubulin beta chain, putative	0.0482416	0.533634	0.533634
Brugia malayi	beta-tubulin, identical	0.0654453	1	1
Trypanosoma brucei	alpha tubulin	0.0482416	0.533634	0.409701
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Trichomonas vaginalis	tubulin beta chain, putative	0.0482416	0.533634	0.533634
Leishmania major	beta tubulin	0.0654453	1	1
Loa Loa (eye worm)	hypothetical protein	0.0316253	0.0831889	0.0831889
Echinococcus multilocularis	peroxisome assembly protein 26	0.0482416	0.533634	0.409701
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Plasmodium falciparum	alpha tubulin 1	0.0482416	0.533634	0.306598
Brugia malayi	Tubulin alpha-2 chain	0.0482416	0.533634	0.304603
Echinococcus multilocularis	beta tubulin	0.0654453	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0654453	1	1
Brugia malayi	Tubulin beta-1 chain	0.0654453	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0654453	1	1
Schistosoma mansoni	tubulin subunit beta	0.0654453	1	1
Echinococcus granulosus	tubulin alpha chain	0.0482416	0.533634	0.409701
Giardia lamblia	Beta tubulin	0.0654453	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0654453	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0482416	0.533634	0.533634
Echinococcus granulosus	tubulin alpha chain	0.0482416	0.533634	0.409701
Trypanosoma brucei	zeta tubulin	0.0610338	0.880413	0.848634
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0316253	0.0831889	0.0831889
Echinococcus granulosus	tubulin alpha chain	0.0482416	0.533634	0.409701
Loa Loa (eye worm)	BEN-1 protein	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0482416	0.533634	0.533634
Plasmodium vivax	tubulin beta chain, putative	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Echinococcus multilocularis	tubulin alpha chain	0.0482416	0.533634	0.409701
Trichomonas vaginalis	tubulin beta chain, putative	0.0482416	0.533634	0.533634
Echinococcus multilocularis	tubulin alpha chain	0.0482416	0.533634	0.409701
Trypanosoma cruzi	tubulin delta chain	0.0432904	0.399413	0.107035
Echinococcus granulosus	alpha tubulin	0.0482416	0.533634	0.409701
Schistosoma mansoni	tubulin subunit alpha	0.0482416	0.533634	0.306598
Echinococcus granulosus	Tubulin beta 2C chain	0.0654453	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0482416	0.533634	0.533634
Schistosoma mansoni	tubulin subunit beta	0.0654453	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0654453	1	1
Entamoeba histolytica	tubulin family protein	0.0654453	1	1
Echinococcus granulosus	tubulin subunit beta	0.0654453	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0654453	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0482416	0.533634	0.304603
Schistosoma mansoni	alpha tubulin	0.0482416	0.533634	0.306598
Trichomonas vaginalis	tubulin alpha chain, putative	0.0654453	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0482416	0.533634	0.306598
Leishmania major	beta tubulin	0.0654453	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0482416	0.533634	0.533634
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0482416	0.533634	0.533634
Toxoplasma gondii	alpha-tubulin I, putative	0.0482416	0.533634	0.409701
Leishmania major	beta tubulin	0.0654453	1	1
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Echinococcus granulosus	tubulin alpha 1C chain	0.0482416	0.533634	0.409701
Brugia malayi	tubulin alpha chain - mouse	0.0482416	0.533634	0.304603
Toxoplasma gondii	alpha tubulin TUBA1	0.0482416	0.533634	0.409701
Echinococcus granulosus	beta tubulin	0.0654453	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0654453	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0316253	0.0831889	0.0831889
Loa Loa (eye worm)	beta-tubulin	0.0654453	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.040706	0.329353	0.329353
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0432904	0.399413	0.239812
Trypanosoma brucei	tubulin gamma chain	0.040706	0.329353	0.151134
Leishmania major	delta tubulin, putative	0.0432904	0.399413	0.107035
Echinococcus multilocularis	tubulin alpha 3 chain	0.0482416	0.533634	0.409701
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0482416	0.533634	0.409701
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0654453	1	1
Leishmania major	beta tubulin	0.0654453	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0654453	1	1
Leishmania major	alpha tubulin	0.0482416	0.533634	0.306598
Leishmania major	gamma-tubulin	0.040706	0.329353	0.00286857
Schistosoma mansoni	alpha tubulin	0.0482416	0.533634	0.306598
Leishmania major	beta tubulin	0.0654453	1	1
Trypanosoma cruzi	tubulin gamma chain	0.040706	0.329353	0.00286857
Plasmodium vivax	tubulin gamma chain, putative	0.040706	0.329353	0.00286857

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.35 uM	Antimicrobial activity against Toxoplasma gondii infected in HFF after 8 days by plaque assay	ChEMBL.	20675138

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Toxoplasma gondii	ChEMBL23	20675138

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: CHEMBL1222994

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1171401