Detailed information for compound 1665355

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 622.071 | Formula: C19H16Br2N2O2Se2
  • H donors: 0 H acceptors: 2 LogP: 4.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc2c(c1)c(=O)n([se]2)CCCCCn1[se]c2c(c1=O)cc(cc2)Br
  • InChi: 1S/C19H16Br2N2O2Se2/c20-12-4-6-16-14(10-12)18(24)22(26-16)8-2-1-3-9-23-19(25)15-11-13(21)5-7-17(15)27-23/h4-7,10-11H,1-3,8-9H2
  • InChiKey: FQUUSEMAQBGQMF-UHFFFAOYSA-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum thioredoxin reductase 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 trypanothione reductase 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 cruzi trypanothione 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 yoelii glutathione 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
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
Toxoplasma gondii thioredoxin 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
Leishmania donovani 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 granulosus thioredoxin glutathione 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
Leishmania mexicana 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
Neospora caninum MGC84926 protein, related 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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 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
Plasmodium yoelii 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
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
Echinococcus multilocularis thioredoxin 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
Leishmania major 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
Brugia malayi glutathione reductase 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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 knowlesi 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
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Leishmania donovani 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 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Loa Loa (eye worm) glutathione reductase 0.0057 0.2002 0.2002
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.6727 1
Onchocerca volvulus 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0064 0.2379 0.2321
Echinococcus multilocularis prolyl endopeptidase 0.0068 0.2566 0.2017
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0206 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0064 0.2379 0.1817
Brugia malayi hypothetical protein 0.0206 1 1
Onchocerca volvulus 0.0064 0.2379 0.2379
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.2566 0.2566
Mycobacterium ulcerans hypothetical protein 0.0206 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.5943 0.8767
Onchocerca volvulus Prolyl endopeptidase homolog 0.0068 0.2566 0.2566
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.5943 0.8767
Onchocerca volvulus 0.0206 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.6727 1
Echinococcus granulosus prolyl endopeptidase 0.0068 0.2566 0.2017
Brugia malayi glutathione reductase 0.0057 0.2002 0.1923
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Toxoplasma gondii prolyl endopeptidase 0.0068 0.2566 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.2002 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1786 0.1786
Brugia malayi Trypsin family protein 0.0206 1 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Onchocerca volvulus 0.0206 1 1
Onchocerca volvulus 0.0064 0.2379 0.2379
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.5943 0.8767
Trypanosoma cruzi prolyl endopeptidase 0.0068 0.2566 1
Plasmodium falciparum thioredoxin reductase 0.0057 0.2002 0.5
Onchocerca volvulus 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Echinococcus granulosus enteropeptidase 0.0206 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.5943 0.8767
Plasmodium vivax glutathione reductase, putative 0.0057 0.2002 0.5
Brugia malayi Trypsin family protein 0.0206 1 1
Echinococcus multilocularis Mastin 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Echinococcus granulosus Mastin 0.0206 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.6727 1
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.2002 0.2002
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0068 0.2566 0.2509
Loa Loa (eye worm) matrixin family protein 0.0022 0.0097 0.0097
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Leishmania major trypanothione reductase 0.0057 0.2002 0.7428
Echinococcus multilocularis transmembrane protease serine 3 0.0206 1 1
Brugia malayi Trypsin family protein 0.0206 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0068 0.2566 0.2509
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0206 1 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.006 0.2184 0.285
Onchocerca volvulus 0.0064 0.2379 0.2379
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.2002 0.1411
Trypanosoma brucei trypanothione reductase 0.0057 0.2002 0.7428
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0206 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0068 0.2566 1
Onchocerca volvulus 0.0206 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.2002 0.7428
Brugia malayi Trypsin-like protease protein 5 0.0206 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0206 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.5943 0.8767
Onchocerca volvulus 0.0064 0.2379 0.2379
Mycobacterium tuberculosis Probable reductase 0.013 0.5943 0.8767
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0064 0.2379 0.1817
Trypanosoma brucei prolyl endopeptidase 0.0068 0.2566 1
Echinococcus granulosus transmembrane protease serine 3 0.0206 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.2002 0.2564
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Loa Loa (eye worm) trypsin family protein 0.0206 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Schistosoma mansoni hypothetical protein 0.0206 1 1
Plasmodium falciparum glutathione reductase 0.0057 0.2002 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.5943 0.8767
Echinococcus multilocularis enteropeptidase 0.0206 1 1
Onchocerca volvulus 0.0206 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.2002 0.1411
Schistosoma mansoni hypothetical protein 0.0206 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.6727 1
Brugia malayi prolyl oligopeptidase family protein 0.0068 0.2566 0.2493
Echinococcus multilocularis glycoprotein Antigen 5 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0206 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0206 1 1
Brugia malayi Thioredoxin reductase 0.0057 0.2002 0.1923
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0064 0.2379 0.2379
Schistosoma mansoni cercarial elastase (S01 family) 0.0206 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.59 uM Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay ChEMBL. 22579620

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.