Detailed information for compound 724637

Basic information

Technical information
  • TDR Targets ID: 724637
  • Name: N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5 -pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ace tamide
  • MW: 426.492 | Formula: C20H22N6O3S
  • H donors: 2 H acceptors: 5 LogP: 1.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CSc1nnc(n1CC)c1cccnc1)NC(=O)C
  • InChi: 1S/C20H22N6O3S/c1-4-26-19(14-6-5-9-21-11-14)24-25-20(26)30-12-18(28)23-16-10-15(22-13(2)27)7-8-17(16)29-3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,28)
  • InChiKey: GRCJZEYSYMWZJG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(5-acetamido-2-methoxy-phenyl)-2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(5-acetamido-2-methoxyphenyl)-2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(5-acetamido-2-methoxy-phenyl)-2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(5-acetamido-2-methoxy-phenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • MLS000050874
  • N-[5-(acetylamino)-2-methoxyphenyl]-2-{[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
  • SMR000078569
  • ZINC01077441
  • STOCK3S-95837

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania braziliensis 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
Toxoplasma gondii exonuclease III APE 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
Neospora caninum hypothetical 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein 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
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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Cryptosporidium parvum conserved hypothetical protein 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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 cruzi apurinic/apyrimidinic endonuclease, putative 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Plasmodium yoelii putative AP endonuclease-related 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
Schistosoma mansoni ap endonuclease 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
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 phenylalanyl-tRNA synthetase mitochondrial 0.0232 0.1389 0.6303
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0354 0.2204 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0216 0.0627
Loa Loa (eye worm) hypothetical protein 0.0042 0.013 0.0589
Brugia malayi Bromodomain containing protein 0.0042 0.0129 0.0451
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0645 0.2715
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0212 0.1256 0.3855
Echinococcus granulosus histone acetyltransferase MYST2 0.006 0.0247 0.0722
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0053 0.0198 0.0899
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0232 0.1389 0.6193
Entamoeba histolytica phosphofructokinase, putative 0.012 0.0645 0.2715
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.1527 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0216 0.098
Echinococcus granulosus neuropeptide receptor A26 0.051 0.3236 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0216 0.098
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0286 0.0845
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0216 0.098
Plasmodium falciparum phenylalanine--tRNA ligase 0.0232 0.1389 0.6193
Loa Loa (eye worm) hypothetical protein 0.006 0.0247 0.1119
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0645 0.2715
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0354 0.2204 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.006 0.0247 0.0722
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0198 0.0899
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0122 0.0419
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.012 0.0645 0.2715
Loa Loa (eye worm) phosphofructokinase 0.012 0.0645 0.2927
Echinococcus multilocularis SAM and MBT domain containing protein 0.0053 0.0198 0.0572
Loa Loa (eye worm) hypothetical protein 0.0041 0.0122 0.0555
Mycobacterium ulcerans 6-phosphofructokinase 0.012 0.0645 0.0561
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0354 0.2204 1
Echinococcus multilocularis neuropeptide s receptor 0.051 0.3236 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0249 0.1002
Entamoeba histolytica phosphofructokinase, putative 0.012 0.0645 0.2715
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.006 0.0247 0.0722
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0216 0.098
Echinococcus granulosus neuropeptide s receptor 0.051 0.3236 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0216 0.0627
Brugia malayi phosphofructokinase 0.012 0.0645 0.2825
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0354 0.2204 1
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0354 0.2204 0.6797
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0198 0.0899
Schistosoma mansoni hypothetical protein 0.0324 0.2003 0.9089
Loa Loa (eye worm) hypothetical protein 0.0354 0.2204 1
Brugia malayi mbt repeat family protein 0.0053 0.0198 0.0768
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0249 0.1002
Loa Loa (eye worm) 6-phosphofructokinase 0.012 0.0645 0.2927
Brugia malayi 6-phosphofructokinase 0.012 0.0645 0.2825
Schistosoma mansoni myelin transcription factor 1 myt1 0.006 0.0247 0.1119
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0112 0.0304
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0112 0.0304
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0354 0.2204 1
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0221 0.1318 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0216 0.0627
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.1527 1 1
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0354 0.2204 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0367 0.1665
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0133 0.0735 0.3135
Schistosoma mansoni 6-phosphofructokinase 0.012 0.0645 0.2927
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.006 0.0247 0.0991
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0232 0.1389 0.4268
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0133 0.0735 0.3135
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0249 0.113
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0354 0.2204 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0147 0.0668
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0354 0.2204 1
Echinococcus granulosus polycomb protein SCMH1 0.0053 0.0198 0.0572
Schistosoma mansoni hypothetical protein 0.0041 0.0122 0.0555
Onchocerca volvulus 0.0053 0.0198 0.5
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0354 0.2204 1
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0232 0.1389 0.6193
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0216 0.085
Brugia malayi mbt repeat family protein 0.0053 0.0198 0.0768
Echinococcus multilocularis neuropeptide receptor A26 0.051 0.3236 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0216 0.0627
Echinococcus multilocularis polycomb protein SCMH1 0.0053 0.0198 0.0572
Schistosoma mansoni bromodomain containing protein 0.007 0.0312 0.1417
Plasmodium falciparum phenylalanine--tRNA ligase 0.0169 0.0975 0.4257
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0053 0.0198 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0645 0.2715
Brugia malayi 6-phosphofructokinase 0.012 0.0645 0.2825
Echinococcus granulosus 6 phosphofructokinase 0.012 0.0645 0.1959
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.1527 1 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.012 0.0645 0.0561
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0354 0.2204 1
Chlamydia trachomatis phenylalanine--tRNA ligase subunit beta 0.0036 0.0089 0.0025
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0232 0.1389 0.6303
Echinococcus multilocularis 6 phosphofructokinase 0.012 0.0645 0.1959
Loa Loa (eye worm) hypothetical protein 0.0053 0.0198 0.0899
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0212 0.1256 0.3855
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0232 0.1389 0.4268
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0133 0.0735 0.3334
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0133 0.0735 0.3135
Entamoeba histolytica phosphofructokinase, putative 0.012 0.0645 0.2715
Brugia malayi Bromodomain containing protein 0.0083 0.0398 0.1689
Loa Loa (eye worm) MBCTL1 0.006 0.0247 0.1119
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0354 0.2204 0.6797
Loa Loa (eye worm) hypothetical protein 0.0047 0.0161 0.0732
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0354 0.2204 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.006 0.0247 0.0722
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0645 0.2715
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0354 0.2204 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0249 0.113
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0014 0.0063
Loa Loa (eye worm) mbt repeat family protein 0.0053 0.0198 0.0899
Schistosoma mansoni 6-phosphofructokinase 0.012 0.0645 0.2927
Echinococcus granulosus SAM and MBT domain containing protein 0.0053 0.0198 0.0572
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0232 0.1389 0.625
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0286 0.0845
Loa Loa (eye worm) 6-phosphofructokinase 0.012 0.0645 0.2927

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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