TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 185.288 | Formula: C4H13N2O2S2+
H donors: 2 H acceptors: 2 LogP: -1.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: SC[C@H](CCS(=O)(=O)N)[NH3+]
InChi: 1S/C4H12N2O2S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H2,6,7,8)/p+1/t4-/m1/s1
InChiKey: VJPTURNLUNYYNU-SCSAIBSYSA-O

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
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.4173	0.5392
Loa Loa (eye worm)	hypothetical protein	0.0086	0.517	0.668
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.2578	0.3331
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.1495	0.1932
Brugia malayi	glutathione reductase	0.0049	0.2578	0.3331
Echinococcus granulosus	caspase 8	0.0037	0.1757	0.227
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.1495	0.1932
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0086	0.517	0.668
Trypanosoma brucei	metacaspase MCA3	0.0037	0.1757	0.6294
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0012	0.0051	0.0065
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0111	0.6921	0.8837
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.004	0.1992	0.2574
Plasmodium falciparum	glutathione reductase	0.0049	0.2578	1
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.1757	0.9652
Loa Loa (eye worm)	hypothetical protein	0.0122	0.7739	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1757	0.227
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.2249	0.2249
Echinococcus multilocularis	caspase 2	0.0122	0.7739	1
Brugia malayi	hypothetical protein	0.0086	0.517	0.668
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0123	0.7784	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.004	0.1992	0.2574
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0037	0.1757	0.6294
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2599	0.3359
Echinococcus multilocularis	caspase	0.0037	0.1757	0.227
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.2578	0.3331
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0111	0.6921	0.8837
Plasmodium falciparum	metacaspase-like protein	0.0037	0.1757	0.6294
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.648	0.8374
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0037	0.1757	0.6294
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.1757	0.9652
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.1495	0.1932
Trypanosoma brucei	Metacaspase-4	0.0037	0.1757	0.6294
Echinococcus granulosus	caspase	0.0037	0.1757	0.227
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.1807	1
Schistosoma mansoni	hypothetical protein	0.0033	0.1495	0.1495
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Trypanosoma cruzi	metacaspase, putative	0.0037	0.1757	0.6294
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0017	0.0362	0.0468
Brugia malayi	Thioredoxin reductase	0.0049	0.2578	0.3331
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.1757	0.9652
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0037	0.1757	0.1757
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2599	0.2599
Schistosoma mansoni	caspase-7 (C14 family)	0.0037	0.1757	0.1757
Trypanosoma brucei	metacaspase MCA2	0.0037	0.1757	0.6294
Loa Loa (eye worm)	POT family protein	0.0045	0.2327	0.3007
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.004	0.1992	0.2574
Trypanosoma cruzi	metacaspase, putative	0.0037	0.1757	0.6294
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Plasmodium falciparum	metacaspase 1	0.0037	0.1757	0.6294
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.2578	0.3331
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.1757	0.9652
Trypanosoma cruzi	metacaspase, putative	0.0037	0.1757	0.6294
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Leishmania major	trypanothione reductase	0.0049	0.2578	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.2599	0.3359
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0123	0.7784	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0122	0.7739	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0037	0.1757	0.6294
Echinococcus granulosus	caspase 2	0.0122	0.7739	1
Trypanosoma cruzi	metacaspase 5, putative	0.0037	0.1757	0.6294
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2599	0.2599
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0017	0.0362	0.0468
Trypanosoma brucei	trypanothione reductase	0.0049	0.2578	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0017	0.0362	0.0362
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2599	0.3359
Toxoplasma gondii	thioredoxin reductase	0.0049	0.2578	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0111	0.6921	0.8837
Schistosoma mansoni	caspase-7 (C14 family)	0.0122	0.7739	0.7739
Loa Loa (eye worm)	hypothetical protein	0.0104	0.648	0.8374
Plasmodium falciparum	thioredoxin reductase	0.0049	0.2578	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.1495	0.1932
Leishmania major	metacaspase, putative	0.0037	0.1757	0.6294
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.004	0.1992	0.2574
Treponema pallidum	NADH oxidase	0.0017	0.0362	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.1757	0.9652
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.1807	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2599	0.3359
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0017	0.0362	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.1495	0.1495
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0017	0.0362	0.0468
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0049	0.2578	0.2985
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0111	0.6921	0.8837
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.2249	0.2249
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0037	0.1757	0.227
Trypanosoma cruzi	metacaspase, putative	0.0037	0.1757	0.6294
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0362	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0123	0.7784	1
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.1757	0.9652
Schistosoma mansoni	hypothetical protein	0.0086	0.517	0.517
Echinococcus granulosus	apoptotic protease activating factor 1	0.0086	0.517	0.668
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Trypanosoma brucei	metacaspase	0.0037	0.1757	0.6294
Mycobacterium tuberculosis	Probable reductase	0.0111	0.6921	0.8837
Schistosoma mansoni	hypothetical protein	0.0071	0.4173	0.4173
Mycobacterium tuberculosis	Probable dehydrogenase	0.0111	0.6921	0.8837
Brugia malayi	Cell death protein 3 precursor	0.0122	0.7739	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.1757	0.6294
Brugia malayi	POT family protein	0.0045	0.2327	0.3007
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2599	0.3359
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0037	0.1757	0.227
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.1495	0.1932
Trypanosoma cruzi	metacaspase 5, putative	0.0037	0.1757	0.6294
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.2578	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1621	0.2095
Echinococcus granulosus	GPCR family 2	0.0033	0.1495	0.1932
Plasmodium vivax	thioredoxin reductase, putative	0.0049	0.2578	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0017	0.0362	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.2599	0.3359
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.648	0.8374
Loa Loa (eye worm)	glutathione reductase	0.0049	0.2578	0.3331
Schistosoma mansoni	caspase-3 (C14 family)	0.0037	0.1757	0.1757
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.1495	0.1932
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0017	0.0362	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1495	0.1932
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.1495	0.1932
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0017	0.0362	0.5
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0123	0.7784	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.648	0.8374
Plasmodium vivax	glutathione reductase, putative	0.0049	0.2578	1
Plasmodium vivax	metacaspase 1, putative	0.0037	0.1757	0.6294
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0037	0.1757	0.227
Trypanosoma brucei	metacaspase 5, putative	0.0037	0.1757	0.6294
Loa Loa (eye worm)	hypothetical protein	0.0071	0.4173	0.5392
Schistosoma mansoni	hypothetical protein	0.0033	0.1495	0.1495
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2599	0.2599
Echinococcus multilocularis	GPCR, family 2	0.0033	0.1495	0.1932
Schistosoma mansoni	hypothetical protein	0.0033	0.1495	0.1495
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0017	0.0362	0.5
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0012	0.0051	0.0065
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0362	0.5
Echinococcus multilocularis	caspase 8	0.0037	0.1757	0.227
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0037	0.1757	0.9652

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 100 uM	Inhibition of tetanus neurotoxin (TeNt)	ChEMBL.	9986722

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: 348207

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 257994