Detailed information for compound 1540885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.492 | Formula: C19H23N7O9S
  • H donors: 2 H acceptors: 8 LogP: 2.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]/[N+](=N\Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/N1CCN(CC1)[S+](=O)(C)[O-].CC(=O)Nc1ccccc1
  • InChi: 1S/C11H14N6O8S.C8H9NO/c1-26(23,24)14-6-4-13(5-7-14)17(22)12-25-11-3-2-9(15(18)19)8-10(11)16(20)21;1-7(10)9-8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3;2-6H,1H3,(H,9,10)/b17-12-;
  • InChiKey: SUZVVYZJSHIBCR-HBPAQXCTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi glutathione 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
Leishmania donovani trypanothione reductase 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
Plasmodium knowlesi glutathione 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
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin 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
Echinococcus granulosus thioredoxin glutathione reductase 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
Trypanosoma brucei 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
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin 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
Babesia bovis thiodoxin reductase, putative 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
Neospora caninum Glutathione reductase, related 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
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase 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
Cryptosporidium hominis thioredoxin 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin 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
Leishmania braziliensis trypanothione 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
Plasmodium falciparum glutathione reductase 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 thioredoxin reductase 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0217 0.0532
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0217 0.0943
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.2299 1
Leishmania major trypanothione reductase 0.0057 0.2299 1
Trypanosoma brucei trypanothione reductase 0.0057 0.2299 1
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.6806 0.8837
Loa Loa (eye worm) hypothetical protein 0.003 0.0651 0.1126
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0217 0.0281
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0217 0.0217
Brugia malayi glutathione reductase 0.0057 0.2299 0.564
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Echinococcus granulosus plexin a4 0.0086 0.4076 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Echinococcus multilocularis plexin a4 0.0086 0.4076 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0651 0.1126
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0217 0.0532
Schistosoma mansoni DNA polymerase eta 0.0023 0.0217 0.0217
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Leishmania major DNA polymerase eta, putative 0.0023 0.0217 0.0943
Plasmodium vivax glutathione reductase, putative 0.0057 0.2299 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0217 0.0532
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.2299 0.2985
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0057 0.2299 0.5395
Schistosoma mansoni plexin 0.0073 0.3257 0.3257
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0217 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Loa Loa (eye worm) hypothetical protein 0.003 0.0651 0.1126
Plasmodium falciparum glutathione reductase 0.0057 0.2299 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.0217 0.0532
Onchocerca volvulus 0.0073 0.3257 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1387 0.3031
Echinococcus multilocularis hypothetical protein 0.003 0.0651 0.1597
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.6806 0.8837
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0217 0.0943
Echinococcus granulosus semaphorin 1A 0.003 0.0651 0.1597
Brugia malayi Sema domain containing protein 0.003 0.0651 0.1597
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0217 1
Echinococcus multilocularis semaphorin 5B 0.003 0.0651 0.1597
Brugia malayi hypothetical protein 0.003 0.0651 0.1597
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.2299 0.5395
Schistosoma mansoni hypothetical protein 0.0042 0.1387 0.1387
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.7701 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0217 0.0943
Loa Loa (eye worm) sema domain-containing protein 0.003 0.0651 0.1126
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Loa Loa (eye worm) hypothetical protein 0.003 0.0651 0.1126
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.2299 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.7701 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0217 0.0943
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0217 0.0943
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.7701 1
Mycobacterium tuberculosis Probable reductase 0.013 0.6806 0.8837
Brugia malayi plexin A 0.0086 0.4076 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0217 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0217 0.0532
Brugia malayi hypothetical protein 0.003 0.0651 0.1597
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0217 0.0532
Brugia malayi Plexin repeat family protein 0.0073 0.3257 0.799
Echinococcus granulosus semaphorin 5B 0.003 0.0651 0.1597
Trypanosoma brucei unspecified product 0.0023 0.0217 0.0943
Plasmodium falciparum thioredoxin reductase 0.0057 0.2299 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0217 0.0281
Schistosoma mansoni hypothetical protein 0.003 0.0651 0.0651
Loa Loa (eye worm) hypothetical protein 0.003 0.0651 0.1126
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0217 0.0532
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0217 0.0217
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0217 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.7701 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0217 0.0943
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0217 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.2299 0.564
Loa Loa (eye worm) plexin A 0.0086 0.4076 1
Brugia malayi Thioredoxin reductase 0.0057 0.2299 0.564
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0217 0.0532
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.6806 0.8837
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.2299 0.564
Loa Loa (eye worm) hypothetical protein 0.0073 0.3257 0.7877
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.6806 0.8837
Brugia malayi Sema domain containing protein 0.003 0.0651 0.1597
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.6806 0.8837
Schistosoma mansoni plexin 0.0042 0.1387 0.1387
Schistosoma mansoni semaphorin 5-related 0.003 0.0651 0.0651
Treponema pallidum NADH oxidase 0.002 0 0.5
Loa Loa (eye worm) sema domain-containing protein 0.003 0.0651 0.1126
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0217 0.0943
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0217 1
Schistosoma mansoni hypothetical protein 0.003 0.0651 0.0651
Toxoplasma gondii thioredoxin reductase 0.0057 0.2299 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0651 0.1126

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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.

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