TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 244.072 | Formula: C4H8Cl2NNaO3S
H donors: 1 H acceptors: 3 LogP: -1.89 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: ClN(C(CS(=O)(=O)[O-])(C)C)Cl.[Na+]
InChi: 1S/C4H9Cl2NO3S.Na/c1-4(2,7(5)6)3-11(8,9)10;/h3H2,1-2H3,(H,8,9,10);/q;+1/p-1
InChiKey: NMHCZZRJHKDTBE-UHFFFAOYSA-M

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
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.006	0.3229	0.4476
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.006	0.3229	0.4934
Trypanosoma cruzi	trypanothione reductase, putative	0.006	0.3229	0.4934
Brugia malayi	Intermediate filament tail domain containing protein	0.0017	0.0519	0.0519
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.006	0.3229	0.4934
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Schistosoma mansoni	hypothetical protein	0.0113	0.67	1
Loa Loa (eye worm)	hypothetical protein	0.0165	1	1
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0016	0.0417	0.0417
Schistosoma mansoni	lamin	0.0017	0.0519	0.0162
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0016	0.0417	0.0417
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.006	0.3229	0.4934
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.006	0.3229	0.4934
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.006	0.3229	0.4934
Plasmodium vivax	thioredoxin reductase, putative	0.0104	0.6117	1
Loa Loa (eye worm)	glutathione reductase	0.0104	0.6117	0.6117
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0016	0.0417	0.5
Toxoplasma gondii	NADPH-glutathione reductase	0.006	0.3229	0.4934
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0016	0.0417	0.0417
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.006	0.3229	0.4934
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.006	0.3229	0.4934
Plasmodium falciparum	thioredoxin reductase	0.0104	0.6117	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0032	0.1451	0.1079
Schistosoma mansoni	survival motor neuron protein	0.0034	0.1563	0.1824
Treponema pallidum	NADH oxidase	0.006	0.3229	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Loa Loa (eye worm)	intermediate filament protein	0.0017	0.0519	0.0519
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.006	0.3229	0.4934
Trypanosoma brucei	trypanothione reductase	0.0104	0.6117	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0034	0.1563	0.1563
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0016	0.0417	0.5
Schistosoma mansoni	intermediate filament proteins	0.0017	0.0519	0.0162
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.006	0.3229	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.006	0.3229	0.4934
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.006	0.3229	0.2935
Plasmodium falciparum	glutathione reductase	0.0104	0.6117	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.006	0.3229	0.2935
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Echinococcus granulosus	geminin	0.0113	0.67	0.6556
Mycobacterium tuberculosis	Probable oxidoreductase	0.006	0.3229	0.4934
Schistosoma mansoni	hypothetical protein	0.0034	0.1563	0.1824
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.006	0.3229	0.4934
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.006	0.3229	1
Trichomonas vaginalis	glutathione reductase, putative	0.006	0.3229	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0032	0.1451	0.1451
Trypanosoma cruzi	trypanothione reductase, putative	0.0104	0.6117	1
Brugia malayi	glutathione reductase	0.0104	0.6117	0.6117
Onchocerca volvulus		0.0017	0.0519	0.0888
Toxoplasma gondii	thioredoxin reductase	0.0104	0.6117	1
Trichomonas vaginalis	mercuric reductase, putative	0.006	0.3229	1
Plasmodium vivax	glutathione reductase, putative	0.0104	0.6117	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.006	0.3229	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.006	0.3229	0.4934
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0016	0.0417	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0104	0.6117	1
Echinococcus granulosus	intermediate filament protein	0.0017	0.0519	0.0106
Schistosoma mansoni	lamin	0.0017	0.0519	0.0162
Plasmodium falciparum	thioredoxin reductase	0.006	0.3229	0.4934
Brugia malayi	Thioredoxin reductase	0.0104	0.6117	0.6117
Echinococcus multilocularis	survival motor neuron protein 1	0.0165	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0032	0.1451	0.1079
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.006	0.3229	0.4934
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.006	0.3229	0.4934
Schistosoma mansoni	hypothetical protein	0.0113	0.67	1
Onchocerca volvulus		0.0017	0.0519	0.0888
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.006	0.3229	0.4934
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.006	0.3229	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.006	0.3229	0.4934
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0016	0.0417	0.0417
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0032	0.1451	0.1451
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.1451	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0519	0.0519
Loa Loa (eye worm)	programmed cell death 8	0.0016	0.0417	0.0417
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.006	0.3229	0.4934
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.1451	0.1646
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0016	0.0417	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0499	0.0499
Entamoeba histolytica	thioredoxin reductase, putative	0.0016	0.0417	0.5
Plasmodium falciparum	glutathione reductase	0.006	0.3229	0.4934
Echinococcus granulosus	lamin dm0	0.0017	0.0519	0.0106
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0032	0.1451	0.1079
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.006	0.3229	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0032	0.1451	0.1079
Brugia malayi	intermediate filament protein	0.0017	0.0519	0.0519
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0016	0.0417	0.5
Echinococcus multilocularis	musashi	0.0017	0.0519	0.0106
Echinococcus multilocularis	lamin	0.0017	0.0519	0.0106
Echinococcus multilocularis	lamin dm0	0.0017	0.0519	0.0106
Echinococcus granulosus	survival motor neuron protein 1	0.0165	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.006	0.3229	0.4934
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0016	0.0417	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0032	0.1451	0.1646
Brugia malayi	glutamate synthase	0.0016	0.0417	0.0417
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0104	0.6117	0.5948
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.006	0.3229	1
Onchocerca volvulus		0.0034	0.1563	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0104	0.6117	0.5948
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0044	0.2213	0.2213
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.006	0.3229	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.006	0.3229	0.3229
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0044	0.2213	0.2213
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0017	0.0519	0.0519
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0417	0.0417
Echinococcus granulosus	lamin	0.0017	0.0519	0.0106
Echinococcus multilocularis	geminin	0.0113	0.67	0.6556
Leishmania major	trypanothione reductase	0.0104	0.6117	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.006	0.3229	1
Loa Loa (eye worm)	thioredoxin reductase	0.0104	0.6117	0.6117

Activities

Activity type	Activity value	Assay description	Source	Reference
CT50 (ADMET)	= 1200 ug ml-1	Cytotoxicity against mouse L929 cells	ChEMBL.	19010674
MBC (functional)	= 2 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 after 1 hr by CLSI M26-A based method at room temperature	ChEMBL.	19362467
MBC (functional)	= 2 ug ml-1	Bactericidal activity against Escherichia coli ATCC 25922 after 1 hr by CLSI M26-A method	ChEMBL.	21570284
MBC (functional)	= 4 ug ml-1	Antibacterial activity against Escherichia coli MCC 80392 after 16 to 20 hrs by CLSI standard method	ChEMBL.	19010674
MFC (functional)	= 32 ug ml-1	Antifungal activity against Candida albicans MCC 50319 after 16 to 20 hrs by CLSI standard method	ChEMBL.	19010674
MFC (functional)	= 32 ug ml-1	Antifungal activity against Candida albicans ATCC 10231 after 1 hr by CLSI M26-A based method at room temperature	ChEMBL.	19362467
MFC (functional)	= 32 ug ml-1	Fungicidal activity against Candida albicans ATCC 10231 after 1 hr by CLSI M26-A method	ChEMBL.	21570284

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: CHEMBL453144

Bibliographic References

No literature references available for this target.

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Detailed information for compound 954990