Detailed information for compound 1481854

Basic information

Technical information
  • TDR Targets ID: 1481854
  • Name: ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2 ,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
  • MW: 378.446 | Formula: C17H22N4O4S
  • H donors: 1 H acceptors: 4 LogP: 1.84 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CNC(=O)CSc1nnc(n1CC)c1cccc(c1)OC
  • InChi: 1S/C17H22N4O4S/c1-4-21-16(12-7-6-8-13(9-12)24-3)19-20-17(21)26-11-14(22)18-10-15(23)25-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)
  • InChiKey: IJEYDIMJCAHHJI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]acetic acid ethyl ester
  • 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]thio]acetyl]amino]acetic acid ethyl ester
  • ethyl 2-[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]ethanoate
  • ZINC04295900
  • MLS000083104
  • SMR000046404

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
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi exodeoxyribonuclease III family 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei gambiense 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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 mansoni ap endonuclease 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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania braziliensis 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
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Treponema pallidum exodeoxyribonuclease (exoA) 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni chromobox protein 0.0084 0.0487 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0297 0.6103
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Brugia malayi Heterochromatin protein 1 0.0084 0.0487 0.0674
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0487 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0258 0.5295
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0085 0.1739
Echinococcus multilocularis chromobox protein 1 0.0084 0.0487 1
Schistosoma mansoni hypothetical protein 0.0041 0.0146 0.3002
Echinococcus multilocularis chromobox protein 1 0.0084 0.0487 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0146 0.3002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.5295
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0146 0.0202
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0351 0.2601 1
Brugia malayi chromobox protein homolog 3 0.0047 0.0194 0.0268
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0222 0.4564
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0258 0.5295
Echinococcus granulosus chromobox protein 1 0.0084 0.0487 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0194 0.3981
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0222 0.011
Leishmania major telomerase reverse transcriptase, putative 0.0351 0.2601 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.5295
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0258 0.0357
Brugia malayi Telomerase reverse transcriptase 0.0934 0.7219 1
Schistosoma mansoni chromobox protein 0.0084 0.0487 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0297 0.6103
Trypanosoma brucei telomerase reverse transcriptase 0.0351 0.2601 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0258 0.5295
Plasmodium falciparum telomerase reverse transcriptase 0.0351 0.2601 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.5295
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0487 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0222 0.4564
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0258 0.5295
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0297 0.0412
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0194 0.3981
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0194 0.3981
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0258 0.5295
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0085 0.1739
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0194 0.0082
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0487 1
Echinococcus granulosus chromobox protein 1 0.0084 0.0487 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0297 0.0412
Toxoplasma gondii RNA-directed DNA polymerase 0.0351 0.2601 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0351 0.2601 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0351 0.2601 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0113 0.2322
Giardia lamblia Telomerase catalytic subunit 0.0351 0.2601 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 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
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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

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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