Detailed information for compound 46750

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.386 | Formula: C15H19N6O8PS
  • H donors: 3 H acceptors: 6 LogP: -3.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)P(=O)(OC)OC)C(=O)O
  • InChi: 1S/C15H19N6O8PS/c1-27-19-10(8-6-31-15(16)18-8)12(22)17-7-4-20-5-9(30(26,28-2)29-3)11(14(24)25)21(20)13(7)23/h6-7H,4-5H2,1-3H3,(H2,16,18)(H,17,22)(H,24,25)/b19-10-/t7-/m0/s1
  • InChiKey: UISYPDCHVGHYSH-XXARWOBXSA-N  

Network

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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable oxidoreductase 0.0058 0.4934 0.4934
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0058 0.4934 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.034 0.034
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.034 0.034
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0058 0.4934 0.4934
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.034 0.069
Toxoplasma gondii exonuclease III APE 0.0018 0.034 0.034
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0102 1 1
Loa Loa (eye worm) glutathione reductase 0.0102 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0058 0.4934 0.4934
Plasmodium falciparum glutathione reductase 0.0058 0.4934 0.4934
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0058 0.4934 0.4934
Echinococcus granulosus thioredoxin glutathione reductase 0.0102 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0058 0.4934 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.034 0.034
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.034 0.034
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.034 0.034
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.034 0.069
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0058 0.4934 0.4934
Trichomonas vaginalis mercuric reductase, putative 0.0058 0.4934 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0058 0.4934 0.4934
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.034 0.069
Giardia lamblia NADH oxidase lateral transfer candidate 0.0058 0.4934 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0058 0.4934 0.4934
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.034 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0058 0.4934 1
Toxoplasma gondii NADPH-glutathione reductase 0.0058 0.4934 0.4934
Trypanosoma cruzi trypanothione reductase, putative 0.0058 0.4934 0.4934
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Trypanosoma cruzi trypanothione reductase, putative 0.0102 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Toxoplasma gondii thioredoxin reductase 0.0102 1 1
Schistosoma mansoni ap endonuclease 0.0018 0.034 0.034
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0058 0.4934 1
Plasmodium falciparum thioredoxin reductase 0.0102 1 1
Treponema pallidum NADH oxidase 0.0058 0.4934 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0058 0.4934 0.4934
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0058 0.4934 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0058 0.4934 0.4934
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.034 0.034
Trypanosoma brucei trypanothione reductase 0.0102 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0058 0.4934 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Plasmodium vivax thioredoxin reductase, putative 0.0102 1 1
Leishmania major trypanothione reductase 0.0102 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0058 0.4934 0.4934
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0058 0.4934 0.4934
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0058 0.4934 0.4934
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.034 0.034
Trichomonas vaginalis glutathione reductase, putative 0.0058 0.4934 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.034 0.034
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0058 0.4934 0.4934
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0058 0.4934 0.4934
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.034 0.069
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0058 0.4934 0.4934
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0058 0.4934 0.4934
Loa Loa (eye worm) thioredoxin reductase 0.0102 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0058 0.4934 0.4934
Plasmodium falciparum thioredoxin reductase 0.0058 0.4934 0.4934
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Brugia malayi Thioredoxin reductase 0.0102 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0058 0.4934 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0043 0.3151 0.3151
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.034 0.034
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.034 0.034
Onchocerca volvulus 0.0015 0 0.5
Plasmodium falciparum glutathione reductase 0.0102 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0058 0.4934 0.4934
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0058 0.4934 0.4934
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0058 0.4934 0.4934
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.034 0.069
Schistosoma mansoni ap endonuclease 0.0018 0.034 0.034
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.034 0.069
Plasmodium vivax glutathione reductase, putative 0.0102 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0102 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0058 0.4934 0.4934
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0043 0.3151 0.3151
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.034 0.034
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0058 0.4934 0.4934

Activities

Activity type Activity value Assay description Source Reference
Log MIC (functional) = 1.66 Antibacterial activity against pathogenic strains (both Gram-positive, Gram-negative bacteria) and expressed as log MIC (log Minimum Inhibitory Concentration) ChEMBL. 8496912
MIC (functional) > 128 ug ml-1 Minimum inhibitory concentration against Pseudomonas species. ChEMBL. 8496912

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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