Detailed information for compound 954990

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

Hover on a compound node to display the structore

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

Obtained from network model

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

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.