Detailed information for compound 1542927

Basic information

Technical information
  • TDR Targets ID: 1542927
  • Name: 2-[(5-amino-7-methyl-[1,2,4]triazolo[5,4-f]py rimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl )acetamide
  • MW: 334.42 | Formula: C13H14N6OS2
  • H donors: 2 H acceptors: 4 LogP: 1.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CSc1nnc2n1c(N)nc(c2)C
  • InChi: 1S/C13H14N6OS2/c1-8-5-10-17-18-13(19(10)12(14)16-8)22-7-11(20)15-6-9-3-2-4-21-9/h2-5H,6-7H2,1H3,(H2,14,16)(H,15,20)
  • InChiKey: PYKYOGUWDBLHID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5-amino-7-methyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)sulfanyl]-N-(2-thienylmethyl)acetamide
  • 2-[(5-amino-7-methyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)thio]-N-(2-thienylmethyl)acetamide
  • 2-[(5-amino-7-methyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)ethanamide
  • ZINC04355340
  • ASN 07264845
  • 2-(5-Amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
  • MLS000027936
  • SMR000007903

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
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 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 ap 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Theileria parva hypothetical 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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
Toxoplasma gondii exonuclease III APE 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 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Neospora caninum hypothetical protein 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
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
Schistosoma japonicum ko:K10772 AP endonuclease 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
Leishmania major 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus zinc finger protein Ran binding 0.0119 0.1582 0.1582
Loa Loa (eye worm) brahma associated protein 0.0335 0.5123 1
Entamoeba histolytica hypothetical protein 0.0043 0.034 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0035 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0119 0.1582 0.3089
Echinococcus granulosus SWI:SNF matrix associated 0.0335 0.5123 0.5123
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0119 0.1582 0.3089
Schistosoma mansoni RNA binding protein 0.0119 0.1582 0.3089
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0119 0.1582 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0119 0.1582 0.3089
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0035 0.0207 0.0403
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0252 0.0492
Trypanosoma brucei hypothetical protein, conserved 0.0119 0.1582 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0119 0.1582 1
Brugia malayi hypothetical protein 0.0043 0.034 0.0664
Schistosoma mansoni hypothetical protein 0.0335 0.5123 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.1602 0.3127
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0252 0.0252
Trypanosoma cruzi hypothetical protein, conserved 0.0119 0.1582 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0119 0.1582 0.1582
Loa Loa (eye worm) hypothetical protein 0.0119 0.1582 0.3089
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0335 0.5123 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.034 0.0664
Schistosoma mansoni hypothetical protein 0.0038 0.0252 0.0492
Chlamydia trachomatis DNA topoisomerase I 0.0335 0.5123 0.5
Schistosoma mansoni hypothetical protein 0.0335 0.5123 1
Trypanosoma cruzi hypothetical protein, conserved 0.0119 0.1582 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.034 1
Schistosoma mansoni hypothetical protein 0.0335 0.5123 1
Entamoeba histolytica hypothetical protein 0.0043 0.034 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0119 0.1582 1
Plasmodium vivax hypothetical protein, conserved 0.0335 0.5123 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0335 0.5123 0.5123
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0335 0.5123 0.5123
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0252 0.0492
Schistosoma mansoni fusion 0.0119 0.1582 0.3089
Leishmania major hypothetical protein, conserved 0.0119 0.1582 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.1602 0.3127
Brugia malayi brahma associated protein 60 kDa 0.0335 0.5123 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0335 0.5123 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0119 0.1582 1
Chlamydia trachomatis SWIB complex protein 0.0335 0.5123 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.1582 0.3089
Schistosoma mansoni brg-1 associated factor 0.0335 0.5123 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1602 0.3127
Leishmania major hypothetical protein, conserved 0.0119 0.1582 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0035 0.0207 0.0207
Trypanosoma cruzi WLM domain containing protein, putative 0.0119 0.1582 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0119 0.1582 0.1582
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Brugia malayi YY1-associated factor 2 0.0119 0.1582 0.3089
Loa Loa (eye worm) hypothetical protein 0.0038 0.0252 0.0492
Toxoplasma gondii ran binding protein 0.0119 0.1582 0.3089
Trichomonas vaginalis conserved hypothetical protein 0.0335 0.5123 1
Echinococcus granulosus ring and YY1 binding protein 0.0119 0.1582 0.1582
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0119 0.1582 0.3089
Leishmania major hypothetical protein, conserved 0.0119 0.1582 1
Leishmania major hypothetical protein, conserved 0.0119 0.1582 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0335 0.5123 1
Brugia malayi brahma associated protein 60 kDa 0.0335 0.5123 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0335 0.5123 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0335 0.5123 1
Echinococcus multilocularis ring and YY1 binding protein 0.0119 0.1582 0.1582
Schistosoma mansoni hypothetical protein 0.0038 0.0252 0.0492
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0252 0.0252
Echinococcus multilocularis SWI:SNF matrix associated 0.0335 0.5123 0.5123
Leishmania major hypothetical protein, conserved 0.0119 0.1582 1
Schistosoma mansoni hypothetical protein 0.0038 0.0252 0.0492
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0119 0.1582 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0977 0.1907
Loa Loa (eye worm) hypothetical protein 0.0119 0.1582 0.3089
Echinococcus multilocularis SWI:SNF matrix associated 0.0335 0.5123 0.5123
Onchocerca volvulus 0.0335 0.5123 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.034 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.034 0.034
Schistosoma mansoni hypothetical protein 0.0038 0.0252 0.0492
Schistosoma mansoni hypothetical protein 0.0043 0.034 0.0664
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0335 0.5123 1
Echinococcus multilocularis tumor protein p63 0.0633 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0169 0.0329
Loa Loa (eye worm) hypothetical protein 0.0119 0.1582 0.3089
Echinococcus multilocularis GPCR, family 2 0.0038 0.0252 0.0252
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0119 0.1582 0.3089
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0035 0.0207 0.0403
Echinococcus multilocularis SWI:SNF matrix associated 0.0335 0.5123 0.5123
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0169 0.0329
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.026 0.0507
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0119 0.1582 1
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0119 0.1582 0.1098
Loa Loa (eye worm) hypothetical protein 0.0031 0.013 0.0254
Onchocerca volvulus 0.0119 0.1582 0.1098
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.0977 0.1907
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.0119 0.1582 0.3089
Trypanosoma brucei hypothetical protein, conserved 0.0119 0.1582 1
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0119 0.1582 0.1582
Schistosoma mansoni hypothetical protein 0.0119 0.1582 0.3089
Schistosoma mansoni zinc finger protein 0.0119 0.1582 0.3089
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0252 0.0252
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0119 0.1582 0.1582
Trypanosoma cruzi hypothetical protein, conserved 0.0119 0.1582 1
Schistosoma mansoni cellular tumor antigen P53 0.0093 0.1146 0.2237
Onchocerca volvulus 0.0119 0.1582 0.1098
Onchocerca volvulus 0.0119 0.1582 0.1098
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0119 0.1582 1
Echinococcus multilocularis zinc finger protein Ran binding 0.0119 0.1582 0.1582
Onchocerca volvulus 0.0119 0.1582 0.1098
Schistosoma mansoni hypothetical protein 0.0082 0.0977 0.1907
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0119 0.1582 0.3089
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0119 0.1582 1
Schistosoma mansoni TRABID protein (C64 family) 0.0119 0.1582 0.3089
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0252 0.0252
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.1602 0.3127
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.034 0.034
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.026 0.0507
Echinococcus granulosus GPCR family 2 0.0038 0.0252 0.0252
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0252 0.0492
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0335 0.5123 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.1146 0.2237

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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

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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