TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 283.41 | Formula: C13H17NO2S2
H donors: 1 H acceptors: 1 LogP: 3.95 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: S=C=NCCCC[S+](Cc1ccc(cc1)OC)[O-]
InChi: 1S/C13H17NO2S2/c1-16-13-6-4-12(5-7-13)10-18(15)9-3-2-8-14-11-17/h4-7H,2-3,8-10H2,1H3
InChiKey: WZGOLDHSDFUUAD-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
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0189	0.008
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3994	0.983	0.9828
Echinococcus multilocularis	phosphoglycerate mutase	0.0069	0.011	0.011
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0069	0.011	0.5
Plasmodium falciparum	phosphoglucomutase-2	0.0069	0.011	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0069	0.011	0.011
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0069	0.011	0.011
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1733	0.4233	0.4169
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3994	0.983	0.9828
Plasmodium vivax	phosphoglucomutase-2, putative	0.0069	0.011	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0069	0.011	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.3994	0.983	0.9828
Brugia malayi	phosphoglycerate mutase family protein	0.0069	0.011	0.58
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0069	0.011	0.5
Schistosoma mansoni	hypothetical protein	0.0069	0.011	0.011
Schistosoma mansoni	microtubule-associated protein tau	0.0465	0.1092	0.1092
Schistosoma mansoni	hypothetical protein	0.0069	0.011	0.011
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.2397	0.5877	1
Echinococcus granulosus	phosphoglycerate mutase	0.0069	0.011	0.011
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0069	0.011	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0069	0.011	0.011
Echinococcus multilocularis	muscleblind protein 1	0.0101	0.0189	0.0189
Echinococcus multilocularis	phosphoglycerate mutase	0.0069	0.011	0.011
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0069	0.011	0.5
Plasmodium vivax	phosphoglycerate mutase, putative	0.0069	0.011	0.5
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0069	0.011	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1733	0.4233	0.4169
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0069	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0189	0.008
Brugia malayi	Muscleblind-like protein	0.0101	0.0189	1
Echinococcus granulosus	phosphoglycerate mutase	0.0069	0.011	0.011
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0069	0.011	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0069	0.011	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0069	0.011	0.011
Echinococcus multilocularis	phosphoglycerate mutase	0.0069	0.011	0.011
Loa Loa (eye worm)	hypothetical protein	0.2329	0.5707	0.566
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0069	0.011	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4062	1	1
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0069	0.011	0.5
Mycobacterium tuberculosis	Conserved protein	0.0069	0.011	0.5
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0069	0.011	0.5
Schistosoma mansoni	hypothetical protein	0.0069	0.011	0.011
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0069	0.011	0.5
Giardia lamblia	Hypothetical protein	0.2397	0.5877	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0069	0.011	0.011
Schistosoma mansoni	6-phosphofructokinase	0.4062	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0069	0.011	0.011
Echinococcus granulosus	phosphoglycerate mutase	0.0069	0.011	0.011
Mycobacterium leprae	conserved hypothetical protein	0.0069	0.011	0.5
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.2397	0.5877	1
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0069	0.011	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0069	0.011	0.011
Schistosoma mansoni	hypothetical protein	0.0069	0.011	0.011
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0069	0.011	0.011
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.4062	1	1
Echinococcus multilocularis	microtubule associated protein 2	0.0465	0.1092	0.1092
Schistosoma mansoni	hypothetical protein	0.0069	0.011	0.011
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0069	0.011	0.5
Onchocerca volvulus		0.4062	1	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4062	1	1
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0069	0.011	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0069	0.011	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.011	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0069	0.011	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0069	0.011	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0069	0.011	0.011
Toxoplasma gondii	phosphoglycerate mutase	0.0069	0.011	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0069	0.011	0.011
Brugia malayi	phosphoglycerate mutase family protein	0.0069	0.011	0.58
Loa Loa (eye worm)	hypothetical protein	0.4062	1	1
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0069	0.011	0.5
Mycobacterium ulcerans	hypothetical protein	0.2397	0.5877	1
Mycobacterium leprae	probable isochorismate synthase EntC	0.0069	0.011	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0069	0.011	0.0187
Brugia malayi	UBASH3A protein homolog	0.0069	0.011	0.58
Echinococcus granulosus	microtubule associated protein 2	0.0465	0.1092	0.1092
Echinococcus multilocularis	muscleblind protein	0.0101	0.0189	0.0189
Giardia lamblia	Hypothetical protein	0.2397	0.5877	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4062	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0069	0.011	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4062	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0069	0.011	0.5
Echinococcus granulosus	muscleblind protein	0.0101	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.3994	0.983	0.9828
Trichomonas vaginalis	conserved hypothetical protein	0.0069	0.011	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.1733	0.4233	0.4169
Mycobacterium tuberculosis	Conserved protein	0.0069	0.011	0.5
Schistosoma mansoni	hypothetical protein	0.0069	0.011	0.011
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0069	0.011	0.011
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3994	0.983	0.9828
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0069	0.011	0.5
Treponema pallidum	phosphoglyceromutase	0.0069	0.011	0.5
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0069	0.011	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1733	0.4233	0.4169
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0069	0.011	0.0187
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0069	0.011	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0069	0.011	0.0187
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0069	0.011	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.46 uM	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	ChEMBL.	23685571
IC50 (functional)	= 32.55 uM	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	ChEMBL.	23685571

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23685571

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: CHEMBL2391463

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1776661