Detailed information for compound 1423318

Basic information

Technical information
  • TDR Targets ID: 1423318
  • Name: N-(oxolan-2-ylmethyl)-2-[(5-phenyl-4-prop-2-e nyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
  • MW: 358.458 | Formula: C18H22N4O2S
  • H donors: 1 H acceptors: 3 LogP: 2.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)NCC2CCCO2)nnc1c1ccccc1
  • InChi: 1S/C18H22N4O2S/c1-2-10-22-17(14-7-4-3-5-8-14)20-21-18(22)25-13-16(23)19-12-15-9-6-11-24-15/h2-5,7-8,15H,1,6,9-13H2,(H,19,23)
  • InChiKey: JBGGSCIGZQKMET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
  • 2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(2-tetrahydrofuranylmethyl)acetamide
  • 2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(tetrahydrofurfuryl)acetamide
  • N-(oxolan-2-ylmethyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • 2-[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(tetrahydro-2-furanylmethyl)acetamide
  • MLS000674414
  • SMR000297368

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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Theileria parva hypothetical protein 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
Trichomonas vaginalis ap 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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 mansoni ap endonuclease 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 ko:K10771 AP endonuclease 1, 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Schistosoma mansoni ap endonuclease 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
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
Trichomonas vaginalis ap endonuclease, putative 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Neospora caninum hypothetical protein 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
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
Brugia malayi hypothetical protein 0.0018 0.005 0.005
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0324 1
Schistosoma mansoni Smad4 0.0026 0.0262 0.0296
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0324 1
Loa Loa (eye worm) transcription factor SMAD2 0.0382 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0324 1
Echinococcus granulosus Smad4 0.0026 0.0262 0.0296
Echinococcus multilocularis mothers against decapentaplegic 5 0.0026 0.0262 0.0296
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3197 0.3197
Loa Loa (eye worm) hypothetical protein 0.0036 0.0522 0.0522
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0324 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0172 0.5
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3197 0.3608
Schistosoma mansoni smad1 5 8 and 0.0026 0.0262 0.0296
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0522 0.0522
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.034 0.886 1
Brugia malayi Smad1 0.0026 0.0262 0.0262
Schistosoma mansoni smad 0.0026 0.0262 0.0296
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0172 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0172 0.0194
Schistosoma mansoni ap endonuclease 0.0023 0.0172 0.0194
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0262 0.0262
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0172 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0172 0.5
Brugia malayi MH1 domain containing protein 0.0026 0.0262 0.0262
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0973 0.0973
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0172 0.5
Brugia malayi hypothetical protein 0.0028 0.0324 0.0324
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.034 0.886 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.034 0.886 1
Loa Loa (eye worm) Smad1 0.0026 0.0262 0.0262
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0324 1
Brugia malayi RNA binding protein 0.0133 0.3197 0.3197
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3197 0.3608
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3197 0.3608
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0172 0.0172
Echinococcus granulosus TGF beta signal transducer SmadC 0.0026 0.0262 0.0296
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0324 1
Schistosoma mansoni smad1 5 8 and 0.0026 0.0262 0.0296
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0172 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0172 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.034 0.886 0.886
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.034 0.886 0.886
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0172 0.0194
Loa Loa (eye worm) hypothetical protein 0.0028 0.0324 0.0324
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.034 0.886 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3197 0.3608
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0026 0.0262 0.0296
Echinococcus granulosus tar DNA binding protein 0.0133 0.3197 0.3608
Leishmania major hypothetical protein, conserved 0.0028 0.0324 1
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3197 0.3197
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0973 0.0973
Brugia malayi MH1 domain containing protein 0.0026 0.0262 0.0262
Echinococcus multilocularis smad 0.0026 0.0262 0.0296
Echinococcus granulosus smad 0.0026 0.0262 0.0296
Schistosoma mansoni hypothetical protein 0.0036 0.0522 0.059
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0262 0.0262
Schistosoma mansoni smad1 5 8 and 0.0026 0.0262 0.0296
Schistosoma mansoni ap endonuclease 0.0023 0.0172 0.0194
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3197 0.3608
Loa Loa (eye worm) RNA binding protein 0.0133 0.3197 0.3197
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0324 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0973 0.0973
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0026 0.0262 0.0296
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3197 0.3197
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0973 0.0973
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.034 0.886 1
Brugia malayi TAR-binding protein 0.0133 0.3197 0.3197
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.034 0.886 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0172 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3197 0.3608
Loa Loa (eye worm) MH2 domain-containing protein 0.0382 1 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0026 0.0262 0.0296
Echinococcus multilocularis Smad4 0.0026 0.0262 0.0296
Brugia malayi MH2 domain containing protein 0.0026 0.0262 0.0262
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.034 0.886 1
Brugia malayi MH2 domain containing protein 0.0026 0.0262 0.0262
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0172 0.0172

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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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