Detailed information for compound 1450452

Basic information

Technical information
  • TDR Targets ID: 1450452
  • Name: N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidi n-5-yl]-N-ethyl-2-[(5-furan-2-yl-4-methyl-1,2 ,4-triazol-3-yl)sulfanyl]acetamide
  • MW: 481.528 | Formula: C22H23N7O4S
  • H donors: 2 H acceptors: 5 LogP: 1.01 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CSc1nnc(n1C)c1ccco1
  • InChi: 1S/C22H23N7O4S/c1-3-28(16(30)13-34-22-26-25-19(27(22)2)15-10-7-11-33-15)17-18(23)29(21(32)24-20(17)31)12-14-8-5-4-6-9-14/h4-11H,3,12-13,23H2,1-2H3,(H,24,31,32)
  • InChiKey: ZEOYUBLHMBJJPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidin-5-yl]-N-ethyl-2-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-ethyl-2-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
  • N-[6-amino-1-(benzyl)-2,4-diketo-pyrimidin-5-yl]-N-ethyl-2-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidin-5-yl]-N-ethyl-2-[(5-furan-2-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • T5586641

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus thioredoxin 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
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 falciparum thioredoxin reductase 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 berghei thioredoxin 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 yoelii thioredoxin 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
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
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis 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
Trypanosoma brucei gambiense trypanothione 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
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
Babesia bovis thiodoxin 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
Brugia malayi 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
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
Theileria parva thioredoxin reductase, putative 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
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii 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
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
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 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
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 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
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
Loa Loa (eye worm) transcription factor SMAD2 0.0616 0.7617 0.7617
Trypanosoma cruzi PAB1-binding protein , putative 0.0131 0.1006 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0791 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.1195 1
Plasmodium vivax ataxin-2 like protein, putative 0.0131 0.1006 1
Loa Loa (eye worm) hypothetical protein 0.0308 0.3423 0.3423
Schistosoma mansoni hypothetical protein 0.0098 0.0551 0.053
Loa Loa (eye worm) hypothetical protein 0.0131 0.1006 0.1006
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0059 0.0022 0.0022
Echinococcus granulosus GPCR family 2 0.0098 0.0551 0.0551
Brugia malayi Latrophilin receptor protein 2 0.0098 0.0551 0.0551
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.0997 0.8342
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0791 1 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.2094 0.2094
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0098 0.0551 0.0551
Brugia malayi RNA recognition motif domain containing protein 0.0389 0.4525 0.4525
Brugia malayi latrophilin 2 splice variant baaae 0.0211 0.2094 0.2094
Brugia malayi hypothetical protein 0.0131 0.1006 0.1006
Schistosoma mansoni tar DNA-binding protein 0.0389 0.4525 0.4512
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0098 0.0551 0.0551
Schistosoma mansoni hypothetical protein 0.0098 0.0551 0.053
Plasmodium falciparum ataxin-2 like protein, putative 0.0131 0.1006 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0791 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.1195 1
Leishmania major hypothetical protein, conserved 0.0131 0.1006 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.0997 0.8342
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0791 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.0997 0.8342
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.0997 0.8342
Echinococcus multilocularis GPCR, family 2 0.0098 0.0551 0.0551
Schistosoma mansoni tar DNA-binding protein 0.0389 0.4525 0.4512
Schistosoma mansoni hypothetical protein 0.0098 0.0551 0.053
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0791 1 1
Echinococcus granulosus tar DNA binding protein 0.0389 0.4525 0.4525
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0791 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0308 0.3423 0.3423
Loa Loa (eye worm) MH2 domain-containing protein 0.0616 0.7617 0.7617
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0389 0.4525 0.4525
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0098 0.0551 0.0551
Brugia malayi Calcitonin receptor-like protein seb-1 0.0308 0.3423 0.3423
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.1195 1
Brugia malayi TAR-binding protein 0.0389 0.4525 0.4525
Schistosoma mansoni tar DNA-binding protein 0.0389 0.4525 0.4512
Mycobacterium tuberculosis Probable reductase 0.013 0.0997 0.8342
Brugia malayi hypothetical protein 0.0085 0.0373 0.0373
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.0997 0.8342
Schistosoma mansoni hypothetical protein 0.0211 0.2094 0.2076
Schistosoma mansoni hypothetical protein 0.0098 0.0551 0.053
Loa Loa (eye worm) hypothetical protein 0.0098 0.0551 0.0551
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0098 0.0551 0.0551
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0308 0.3423 0.3423
Loa Loa (eye worm) RNA binding protein 0.0389 0.4525 0.4525
Echinococcus multilocularis tar DNA binding protein 0.0389 0.4525 0.4525
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0791 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0131 0.1006 1
Loa Loa (eye worm) TAR-binding protein 0.0389 0.4525 0.4525
Toxoplasma gondii LsmAD domain-containing protein 0.0131 0.1006 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.1195 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0059 0.0022 0.0022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0791 1 1
Brugia malayi MH2 domain containing protein 0.0616 0.7617 0.7617
Trypanosoma brucei PAB1-binding protein , putative 0.0131 0.1006 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0098 0.0551 0.0551
Loa Loa (eye worm) latrophilin receptor protein 2 0.0098 0.0551 0.0551
Schistosoma mansoni tar DNA-binding protein 0.0389 0.4525 0.4512
Schistosoma mansoni tar DNA-binding protein 0.0389 0.4525 0.4512
Brugia malayi RNA binding protein 0.0389 0.4525 0.4525
Plasmodium falciparum ataxin-2 like protein, putative 0.0131 0.1006 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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