Detailed information for compound 1220547

Basic information

Technical information
  • TDR Targets ID: 1220547
  • Name: N-[[3-(1,3-benzodioxol-5-yl)-2H-pyrazol-4-yl] methyl]-N-methyloxan-4-amine
  • MW: 315.367 | Formula: C17H21N3O3
  • H donors: 1 H acceptors: 1 LogP: 1.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C1CCOCC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
  • InChi: 1S/C17H21N3O3/c1-20(14-4-6-21-7-5-14)10-13-9-18-19-17(13)12-2-3-15-16(8-12)23-11-22-15/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,18,19)
  • InChiKey: PUYCWQSCLQUIKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[3-(1,3-benzodioxol-5-yl)-2H-pyrazol-4-yl]methyl]-N-methyl-tetrahydropyran-4-amine
  • N-[[3-(1,3-benzodioxol-5-yl)-2H-pyrazol-4-yl]methyl]-N-methyl-4-tetrahydropyranamine
  • [3-(1,3-benzodioxol-5-yl)-2H-pyrazol-4-yl]methyl-methyl-tetrahydropyran-4-yl-amine
  • N-[[3-(1,3-benzodioxol-5-yl)-2H-pyrazol-4-yl]methyl]-N-methyl-oxan-4-amine
  • MLS000732209
  • N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
  • SMR000316376

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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Neospora caninum hypothetical 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
Trichomonas vaginalis ap 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
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
Trypanosoma brucei 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi apurinic/apyrimidinic 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Plasmodium vivax 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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 histone lysine methyltransferase SET1 0.0066 0.8867 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.2667 0.4664
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.2667 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0939 0.1581
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0634 0.0584
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2667 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.2667 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2667 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2667 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 0.1969
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.2667 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5657 0.5634
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Toxoplasma gondii exonuclease III APE 0.0023 0.2667 0.2966
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5657 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0634 0.1037
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0053 0.0199
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0634 0.1037
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0053 0.0199
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.092 0.1546
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.2667 1
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 0.1969
Schistosoma mansoni ap endonuclease 0.0023 0.2667 0.2628
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0109 0.0056
Schistosoma mansoni hypothetical protein 0.0043 0.5657 0.5634
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0005 0.0053 0.0199
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0939 0.2042
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.2667 0.6023
Brugia malayi CXXC zinc finger family protein 0.0035 0.4393 0.7745
Echinococcus granulosus cpg binding protein 0.0037 0.4678 0.8253
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0634 0.1037
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.2667 1
Brugia malayi hypothetical protein 0.0043 0.5657 1
Schistosoma mansoni ap endonuclease 0.0023 0.2667 0.2628
Onchocerca volvulus 0.0035 0.4393 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.2667 0.4664
Echinococcus multilocularis cpg binding protein 0.0037 0.4678 0.8253
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0939 0.1581
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.2667 0.4664
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.2667 1
Schistosoma mansoni cpg binding protein 0.0035 0.4393 0.4363
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2667 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0634 0.1037
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4393 1
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.465
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5657 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Trichomonas vaginalis helicase, putative 0.0008 0.0525 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.2667 0.4664
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.2667 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.2667 1
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.465
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.2667 0.5
Trichomonas vaginalis Phospholipase C precursor, putative 0.0005 0.0053 0.0199
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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