Detailed information for compound 181843

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.415 | Formula: C16H18N6O7S
  • H donors: 3 H acceptors: 6 LogP: -2.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C(=O)O)N2N(C1)CC(C2=O)NC(=O)/C(=N\OC)/c1csc(n1)N
  • InChi: 1S/C16H18N6O7S/c1-3-29-15(27)7-4-21-5-8(13(24)22(21)11(7)14(25)26)18-12(23)10(20-28-2)9-6-30-16(17)19-9/h6,8H,3-5H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-10-
  • InChiKey: SZDAWNUOQFCGOT-JMIUGGIZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi trypanothione reductase, putative Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast trypanothione reductase, putative 492 aa 548 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0068 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0129 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0129 1 1
Brugia malayi hypothetical protein 0.0068 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0068 0.1071 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0129 1 1
Schistosoma mansoni coup transcription factor 0.0129 1 1
Plasmodium falciparum thioredoxin reductase 0.0076 0.2285 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0129 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0068 0.1071 0.1071
Brugia malayi nuclear receptor NHR-88 0.0129 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0129 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0129 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0129 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0129 1 1
Echinococcus granulosus FTZ F1 alpha 0.0129 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0129 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.2285 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0129 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0129 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 0.2285 0.2285
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0129 1 1
Brugia malayi nuclear receptor RXR 0.0068 0.1071 0.1071
Brugia malayi hypothetical protein 0.0068 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0129 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0076 0.2285 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0129 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0129 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0129 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0068 0.1071 0.1071
Brugia malayi nuclear hormone receptor 0.0129 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0129 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 0.2285 0.2285
Schistosoma mansoni thyroid hormone receptor 0.0129 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0129 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Schistosoma mansoni nuclear hormone receptor 0.0129 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0129 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0129 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0129 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0129 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0129 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0129 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0129 1 1
Toxoplasma gondii thioredoxin reductase 0.0076 0.2285 0.5
Brugia malayi glutathione reductase 0.0076 0.2285 0.2285
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0129 1 1
Loa Loa (eye worm) glutathione reductase 0.0076 0.2285 0.2285
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0129 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0129 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0129 1 1
Onchocerca volvulus 0.0129 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0068 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0129 1 1
Brugia malayi Thioredoxin reductase 0.0076 0.2285 0.2285
Schistosoma mansoni RAR-like nuclear receptor 0.0129 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0129 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0129 1 1
Plasmodium falciparum glutathione reductase 0.0076 0.2285 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0068 0.1071 0.1071
Leishmania major trypanothione reductase 0.0076 0.2285 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0076 0.2285 0.2285
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0129 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0129 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0129 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0068 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0068 0.1071 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0129 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0068 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Brugia malayi steroid hormone receptor 0.0129 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0129 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0076 0.2285 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0129 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0129 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0068 0.1071 0.1071
Plasmodium vivax glutathione reductase, putative 0.0076 0.2285 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0129 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0129 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0129 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0129 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0129 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0129 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Trypanosoma brucei trypanothione reductase 0.0076 0.2285 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0129 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1071 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0129 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity against Streptococcus pneumoniae PARK ChEMBL. 8230111
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity against Klebsiella X26 ChEMBL. 8230111
MIC (functional) = 16 ug ml-1 In vitro antibacterial activity against E. coli EC14 ChEMBL. 8230111
MIC (functional) = 16 ug ml-1 In vitro antibacterial activity against Serratia X99 ChEMBL. 8230111
MIC (functional) = 16 ug ml-1 In vitro antibacterial activity against E. coli EC14 ChEMBL. 8230111
MIC (functional) = 32 ug ml-1 In vitro antibacterial activity against Haemophilus influenza C.L ChEMBL. 8230111
MIC (functional) = 32 ug ml-1 In vitro antibacterial activity against Enterobacter aerogenes C32 ChEMBL. 8230111
MIC (functional) > 128 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus X1.1 ChEMBL. 8230111
MIC (functional) > 128 ug ml-1 In vitro antibacterial activity against Pseudomonas X239 ChEMBL. 8230111

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

1 literature reference was collected for this gene.

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