Detailed information for compound 776952

Basic information

Technical information
  • TDR Targets ID: 776952
  • Name: N-[2-(3-ethylsulfanyl-5-oxo-2H-1,2,4-triazin- 6-yl)phenyl]acetamide
  • MW: 290.341 | Formula: C13H14N4O2S
  • H donors: 2 H acceptors: 5 LogP: 1.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nnc(c(n1)O)c1ccccc1NC(=O)C
  • InChi: 1S/C13H14N4O2S/c1-3-20-13-15-12(19)11(16-17-13)9-6-4-5-7-10(9)14-8(2)18/h4-7H,3H2,1-2H3,(H,14,18)(H,15,17,19)
  • InChiKey: FKEKOBSQBLJZHD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[3-(ethylthio)-5-oxo-2H-1,2,4-triazin-6-yl]phenyl]acetamide
  • N-[2-[3-(ethylthio)-5-keto-2H-1,2,4-triazin-6-yl]phenyl]acetamide
  • N-[2-(3-ethylsulfanyl-5-oxo-2H-1,2,4-triazin-6-yl)phenyl]ethanamide
  • SMR000019449
  • Oprea1_801215
  • ZINC05067764
  • MLS000043022
  • N-{2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.247 0.2251
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0747 0.0966
Toxoplasma gondii thioredoxin reductase 0.0048 0.254 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0747 0.1947
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.7773 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.247 0.969
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0747 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.247 0.3193
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0747 1
Plasmodium vivax glutathione reductase, putative 0.0048 0.254 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.247 0.969
Trypanosoma brucei trypanothione reductase 0.0048 0.254 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0284 0.0366
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0747 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0747 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0747 0.1947
Brugia malayi glutathione reductase 0.0048 0.254 0.3284
Mycobacterium tuberculosis Probable reductase 0.0109 0.6906 0.8837
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.247 0.2934
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.7773 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0747 0.1947
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.6906 0.8837
Leishmania major trypanothione reductase 0.0048 0.254 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0747 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1619 0.1792
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0284 0.0366
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1619 0.2093
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0313 0.0031
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.6906 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.7773 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0313 0.0133
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0313 0.0133
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0747 0.1947
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0313 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0747 0.0477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.247 0.969
Loa Loa (eye worm) hypothetical protein 0.0051 0.277 0.3336
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.6906 0.8837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.247 0.2251
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.254 1
Plasmodium falciparum thioredoxin reductase 0.0048 0.254 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0747 0.0622
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0747 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0747 0.1947
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0747 0.2054
Loa Loa (eye worm) glutathione reductase 0.0048 0.254 0.3028
Plasmodium falciparum glutathione reductase 0.0048 0.254 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.247 0.2251
Schistosoma mansoni hypothetical protein 0.0035 0.1619 0.1375
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.6906 0.8837
Brugia malayi Thioredoxin reductase 0.0048 0.254 0.3284
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.247 0.969
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.7736 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.254 0.2985
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.277 0.3336
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.277 0.3581
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0313 0.0405
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0747 0.1947
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0747 0.1947
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0747 0.2054
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0747 0.0581
Brugia malayi MH2 domain containing protein 0.0121 0.7736 1
Schistosoma mansoni ap endonuclease 0.0023 0.0747 0.0477
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.7773 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.277 0.3581
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.6906 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.254 1
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.7736 1
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.254 1
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.254 0.3028
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0747 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.254 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 31.6227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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

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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