Detailed information for compound 506521

Basic information

Technical information
  • TDR Targets ID: 506521
  • Name: 3-(2,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-7 H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
  • MW: 382.436 | Formula: C19H18N4O3S
  • H donors: 0 H acceptors: 2 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)OC)c1nnc2n1N=C(CS2)c1ccccc1OC
  • InChi: 1S/C19H18N4O3S/c1-24-12-8-9-14(17(10-12)26-3)18-20-21-19-23(18)22-15(11-27-19)13-6-4-5-7-16(13)25-2/h4-10H,11H2,1-3H3
  • InChiKey: HLPPSGMCJLNQET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00165276-01

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
Leishmania donovani 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Brugia malayi 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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 hominis dna-(apurinic or apyrimidinic site) lyase 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Theileria parva hypothetical protein 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 mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Plasmodium berghei 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 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
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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
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
Toxoplasma gondii isocitrate dehydrogenase 0.0085 0.1142 0.3522
Trypanosoma brucei Heat shock protein 83, putative 0.0048 0.0404 0.213
Echinococcus multilocularis heat shock protein 90 0.0041 0.0265 0.0186
Trypanosoma cruzi heat shock protein 85, putative 0.0048 0.0404 0.213
Trypanosoma brucei heat shock protein 90, putative 0.0048 0.0404 0.213
Giardia lamblia Grp94/Hsp90 0.0045 0.0345 0.5748
Toxoplasma gondii isocitrate dehydrogenase 0.0085 0.1142 0.3522
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0382 0.0311
Schistosoma mansoni smad1 5 8 and 0.0035 0.0145 0.0065
Trypanosoma brucei PAB1-binding protein , putative 0.0108 0.1601 1
Trypanosoma cruzi heat shock protein 85, putative 0.0048 0.0404 0.213
Loa Loa (eye worm) transcription factor SMAD2 0.0518 0.9795 1
Echinococcus granulosus heat shock protein 90 0.0041 0.0265 0.0186
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Schistosoma mansoni smad 0.0035 0.0145 0.0065
Entamoeba histolytica hypothetical protein 0.0194 0.3318 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0382 0.0305
Echinococcus granulosus mothers against decapentaplegic 5 0.0035 0.0145 0.0065
Schistosoma mansoni endoplasmin 0.0048 0.0404 0.0326
Plasmodium falciparum heat shock protein 90, putative 0.0183 0.3096 1
Schistosoma mansoni tar DNA-binding protein 0.0202 0.3477 0.3425
Echinococcus granulosus endoplasmin 0.0045 0.0345 0.0267
Plasmodium vivax ataxin-2 like protein, putative 0.0108 0.1601 0.5043
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1142 0.1071
Schistosoma mansoni transcription factor LCR-F1 0.0194 0.3318 0.3264
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0049 0.0409 0.0331
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Brugia malayi RNA recognition motif domain containing protein 0.0202 0.3477 0.3497
Loa Loa (eye worm) heat shock protein 90 0.0048 0.0404 0.0333
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0085 0.1142 0.6985
Entamoeba histolytica heat shock protein 90, putative 0.0048 0.0404 0.1
Echinococcus multilocularis endoplasmin 0.0045 0.0345 0.0267
Echinococcus multilocularis smad 0.0035 0.0145 0.0065
Leishmania major hypothetical protein, conserved 0.0108 0.1601 1
Trichomonas vaginalis endoplasmin, putative 0.0035 0.0139 0.345
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Brugia malayi TAR-binding protein 0.0202 0.3477 0.3497
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0035 0.0145 0.0065
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0202 0.3477 0.3497
Brugia malayi hypothetical protein 0.0108 0.1601 0.1565
Trichomonas vaginalis heat shock protein, putative 0.0035 0.0139 0.345
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0045 0.0345 0.174
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0085 0.1142 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0049 0.0409 0.0331
Echinococcus multilocularis Smad4 0.0035 0.0145 0.0065
Loa Loa (eye worm) isocitrate dehydrogenase 0.0085 0.1142 0.1093
Brugia malayi isocitrate dehydrogenase 0.0085 0.1142 0.1093
Loa Loa (eye worm) MH1 domain-containing protein 0.0035 0.0145 0.0067
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Schistosoma mansoni smad1 5 8 and 0.0035 0.0145 0.0065
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Trypanosoma brucei heat shock protein 90, putative 0.0048 0.0404 0.213
Loa Loa (eye worm) MH2 domain-containing protein 0.0518 0.9795 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0035 0.0145 0.0065
Brugia malayi MH1 domain containing protein 0.0035 0.0145 0.0067
Schistosoma mansoni tar DNA-binding protein 0.0202 0.3477 0.3425
Echinococcus granulosus heat shock protein 0.0048 0.0404 0.0326
Trypanosoma cruzi PAB1-binding protein , putative 0.0108 0.1601 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0382 0.0305
Brugia malayi hypothetical protein 0.0194 0.3318 0.3332
Loa Loa (eye worm) hypothetical protein 0.0108 0.1601 0.1565
Echinococcus granulosus heat shock protein 90 0.0048 0.0404 0.0326
Plasmodium falciparum endoplasmin, putative 0.0035 0.0139 0.045
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1142 0.6985
Plasmodium vivax endoplasmin, putative 0.0048 0.0404 0.1074
Trichomonas vaginalis heat shock protein, putative 0.0041 0.0265 0.655
Brugia malayi RNA binding protein 0.0202 0.3477 0.3497
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0045 0.0345 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0108 0.1601 0.5171
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0085 0.1142 0.1071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0382 0.0305
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Echinococcus multilocularis heat shock protein 0.0048 0.0404 0.0326
Brugia malayi MH2 domain containing protein 0.0035 0.0145 0.0067
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0382 0.0305
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0194 0.3318 0.3264
Trypanosoma cruzi heat shock protein 90, putative 0.0048 0.0404 0.213
Entamoeba histolytica hypothetical protein 0.0194 0.3318 1
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Schistosoma mansoni hypothetical protein 0.0049 0.0409 0.0331
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1142 0.6985
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Toxoplasma gondii LsmAD domain-containing protein 0.0108 0.1601 0.5043
Echinococcus granulosus tar DNA binding protein 0.0202 0.3477 0.3425
Schistosoma mansoni tar DNA-binding protein 0.0202 0.3477 0.3425
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0045 0.0345 0.5
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Brugia malayi hypothetical protein 0.007 0.0835 0.0777
Echinococcus granulosus TGF beta signal transducer SmadC 0.0035 0.0145 0.0065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0382 0.0305
Trypanosoma cruzi heat shock protein 90, putative 0.0041 0.0265 0.1213
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1142 0.6985
Trypanosoma cruzi heat shock protein 85, putative 0.0048 0.0404 0.213
Entamoeba histolytica hypothetical protein 0.0194 0.3318 1
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Schistosoma mansoni endoplasmin 0.0048 0.0404 0.0326
Schistosoma mansoni hypothetical protein 0.0528 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0382 0.0311
Mycobacterium ulcerans heat shock protein 90 0.0045 0.0345 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1142 0.1071
Schistosoma mansoni heat shock protein 0.0048 0.0404 0.0326
Schistosoma mansoni hypothetical protein 0.0528 1 1
Brugia malayi Endoplasmin precursor 0.0048 0.0404 0.0333
Trypanosoma cruzi Heat shock protein 83, putative 0.0048 0.0404 0.213
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0085 0.1142 0.6985
Echinococcus multilocularis geminin 0.0528 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0041 0.0265 0.1213
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Entamoeba histolytica hypothetical protein 0.0194 0.3318 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0194 0.3318 0.3264
Treponema pallidum heat shock protein 90 0.0045 0.0345 0.5
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0041 0.0265 0.0186
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Loa Loa (eye worm) Smad1 0.0035 0.0145 0.0067
Echinococcus multilocularis mothers against decapentaplegic 5 0.0035 0.0145 0.0065
Echinococcus granulosus Smad4 0.0035 0.0145 0.0065
Echinococcus multilocularis isocitrate dehydrogenase 0.0085 0.1142 0.1071
Brugia malayi Isocitrate dehydrogenase 0.0085 0.1142 0.1093
Loa Loa (eye worm) MH2 domain-containing protein 0.0035 0.0145 0.0067
Loa Loa (eye worm) RNA binding protein 0.0202 0.3477 0.3497
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Schistosoma mansoni hypothetical protein 0.0194 0.3318 0.3264
Plasmodium vivax heat shock protein, putative 0.0183 0.3096 1
Plasmodium vivax heat shock protein 86, putative 0.0048 0.0404 0.1074
Toxoplasma gondii heat shock protein 90, putative 0.0048 0.0404 0.1074
Brugia malayi heat shock protein 90 0.0048 0.0404 0.0333
Trypanosoma cruzi PAB1-binding protein , putative 0.0108 0.1601 1
Brugia malayi MH1 domain containing protein 0.0035 0.0145 0.0067
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0382 0.0305
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0085 0.1142 0.1071
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Loa Loa (eye worm) TAR-binding protein 0.0202 0.3477 0.3497
Schistosoma mansoni tar DNA-binding protein 0.0202 0.3477 0.3425
Entamoeba histolytica heat shock protein 90, putative 0.0048 0.0404 0.1
Trichomonas vaginalis heat shock protein, putative 0.0045 0.0345 0.8533
Brugia malayi MH2 domain containing protein 0.0035 0.0145 0.0067
Brugia malayi Smad1 0.0035 0.0145 0.0067
Schistosoma mansoni tar DNA-binding protein 0.0202 0.3477 0.3425
Echinococcus multilocularis heat shock protein 90 0.0048 0.0404 0.0326
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0085 0.1142 0.1071
Toxoplasma gondii heat shock protein HSP90 0.0048 0.0404 0.1074
Giardia lamblia Heat shock protein HSP 90-alpha 0.0048 0.0404 1
Loa Loa (eye worm) endoplasmin 0.0048 0.0404 0.0333
Plasmodium falciparum heat shock protein 90 0.0048 0.0404 0.1305
Schistosoma mansoni Smad4 0.0035 0.0145 0.0065
Trichomonas vaginalis heat shock protein, putative 0.0048 0.0404 1
Echinococcus granulosus smad 0.0035 0.0145 0.0065
Trichomonas vaginalis heat shock protein, putative 0.0045 0.0345 0.8533
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0085 0.1142 0.369
Plasmodium falciparum ataxin-2 like protein, putative 0.0108 0.1601 0.5171
Toxoplasma gondii Hsp90 domain-containing protein 0.0183 0.3096 1
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Schistosoma mansoni smad1 5 8 and 0.0035 0.0145 0.0065
Brugia malayi MH2 domain containing protein 0.0518 0.9795 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0032 0.008 0.5
Leishmania major heat shock protein 83-1 0.0048 0.0404 0.213
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1142 0.1071
Trypanosoma brucei heat shock protein, putative 0.0048 0.0404 0.213
Echinococcus multilocularis tar DNA binding protein 0.0202 0.3477 0.3425
Schistosoma mansoni heat shock protein 0.0048 0.0404 0.0326
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0382 0.0305
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0085 0.1142 0.3522

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19.7 mM Inhibition of human PDE4A1A by IMAP technology ChEMBL. 18243697
IC50 (binding) = 19.7 mM Inhibition of human PDE4A1A by IMAP technology ChEMBL. 18243697
Potency (functional) 0.0028 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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

1 literature reference was collected for this gene.

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