Detailed information for compound 1335685

Basic information

Technical information
  • TDR Targets ID: 1335685
  • Name: ethyl 2-[(2-furan-2-yl-5-methyl-[1,2,4]triazo lo[5,1-b]pyrimidin-7-yl)amino]benzoate
  • MW: 363.37 | Formula: C19H17N5O3
  • H donors: 1 H acceptors: 4 LogP: 3.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccccc1Nc1cc(C)nc2n1nc(n2)c1ccco1
  • InChi: 1S/C19H17N5O3/c1-3-26-18(25)13-7-4-5-8-14(13)21-16-11-12(2)20-19-22-17(23-24(16)19)15-9-6-10-27-15/h4-11,21H,3H2,1-2H3
  • InChiKey: NWUIYRYZSPYHOH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-[[2-(2-furyl)-5-methyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]amino]benzoate
  • 2-[[2-(2-furyl)-5-methyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]amino]benzoic acid ethyl ester
  • G431-0064
  • NCGC00131227-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi trypanothione reductase, 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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 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 braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum thioredoxin reductase 1 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 vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium hominis thioredoxin 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
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
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva thioredoxin 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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii thioredoxin 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
Toxoplasma gondii thioredoxin 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable reductase 0.0104 0.1796 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.2007 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0747 0.0565
Schistosoma mansoni lamin 0.0033 0.0499 0.0499
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0196 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.1796 0.8837
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0499 0.0384
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.2007 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.509 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0196 0.0196
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0562 0.0562
Loa Loa (eye worm) glutathione reductase 0.0046 0.0736 0.0564
Plasmodium falciparum glutathione reductase 0.0046 0.0736 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0562 0.0376
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.1796 0.8837
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0499 0.0322
Onchocerca volvulus 0.0286 0.509 1
Brugia malayi glutathione reductase 0.0046 0.0736 0.0624
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0562 0.0376
Brugia malayi Thioredoxin reductase 0.0046 0.0736 0.0624
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0196 0.0002
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0196 0.5
Echinococcus multilocularis lamin 0.0033 0.0499 0.0311
Leishmania major trypanothione reductase 0.0046 0.0736 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0499 0.0499
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.1796 0.8837
Brugia malayi Pre-SET motif family protein 0.0036 0.0562 0.0448
Treponema pallidum NADH oxidase 0.0016 0.0196 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0736 1
Echinococcus multilocularis lamin dm0 0.0033 0.0499 0.0311
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0562 0.0562
Plasmodium falciparum thioredoxin reductase 0.0046 0.0736 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0562 0.0376
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0196 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0196 0.5
Trypanosoma brucei trypanothione reductase 0.0046 0.0736 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.2007 1
Schistosoma mansoni serine/threonine protein kinase 0.0557 1 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0196 0.0002
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4461 0.4358
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0196 0.5
Echinococcus granulosus lamin 0.0033 0.0499 0.0311
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.1796 0.8837
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0557 1 1
Echinococcus granulosus lamin dm0 0.0033 0.0499 0.0311
Loa Loa (eye worm) hypothetical protein 0.0036 0.0562 0.0386
Loa Loa (eye worm) hypothetical protein 0.0032 0.0488 0.0311
Echinococcus multilocularis musashi 0.0033 0.0499 0.0311
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0557 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0193 0.0011
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0196 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0225 0.0107
Loa Loa (eye worm) hypothetical protein 0.0033 0.0499 0.0322
Brugia malayi intermediate filament protein 0.0033 0.0499 0.0384
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0499 0.0322
Echinococcus granulosus intermediate filament protein 0.0033 0.0499 0.0311
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.2007 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0225 0.0043
Plasmodium vivax glutathione reductase, putative 0.0046 0.0736 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0196 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0557 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.1796 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0736 0.2985
Toxoplasma gondii thioredoxin reductase 0.0046 0.0736 1
Onchocerca volvulus 0.0036 0.0562 0.0137
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0736 0.0564
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0562 0.0562
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0747 0.0565
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0736 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0562 0.6773
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0538 0.0351
Brugia malayi Pre-SET motif family protein 0.0251 0.4461 0.4394
Schistosoma mansoni lamin 0.0033 0.0499 0.0499
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0562 0.0562
Plasmodium vivax SET domain protein, putative 0.0036 0.0562 0.6773
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0196 0.0077

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2818 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 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) 19.9526 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 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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