Detailed information for compound 1393545

Basic information

Technical information
  • TDR Targets ID: 1393545
  • Name: 6-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-on e
  • MW: 280.277 | Formula: C13H16N2O5
  • H donors: 1 H acceptors: 3 LogP: 0.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C1NC(=O)CCC1[N+](=O)[O-]
  • InChi: 1S/C13H16N2O5/c1-19-10-5-3-8(7-11(10)20-2)13-9(15(17)18)4-6-12(16)14-13/h3,5,7,9,13H,4,6H2,1-2H3,(H,14,16)
  • InChiKey: QQQDHBUWOFWZEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(3,4-dimethoxyphenyl)-5-nitro-piperidin-2-one
  • 6-(3,4-dimethoxyphenyl)-5-nitro-2-piperidinone
  • 6-(3,4-dimethoxyphenyl)-5-nitro-2-piperidone
  • MLS001208663
  • SMR000525226
  • NSC248010
  • 6-(3,4-Dimethoxy-phenyl)-5-nitro-piperidin-2-one
  • BAS 15425102
  • EU-0053570
  • A2911/0122731

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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 vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trichomonas vaginalis ap endonuclease, putative 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 exodeoxyribonuclease III family 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 DNA (apurinic or apyrimidinic site) lyase 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
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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Entamoeba histolytica exodeoxyribonuclease III, putative 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
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
Trypanosoma cruzi apurinic/apyrimidinic 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
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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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 DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Neospora caninum hypothetical 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Trypanosoma brucei 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Toxoplasma gondii exonuclease III APE 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
Schistosoma mansoni ap endonuclease 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 granulosus DNA apurinic or apyrimidinic site lyase 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Kinase, STE STE20 0.0155 0.0674 1
Echinococcus granulosus PAK box P21 Rho binding 0.015 0.0641 0.0702
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0141 0.0594 1
Brugia malayi Protein kinase domain containing protein 0.0051 0.0065 0.0065
Schistosoma mansoni protein kinase 0.0155 0.0674 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0059 0.0112 0.0122
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.1607 0.9128 1
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0155 0.0674 0.0739
Trichomonas vaginalis STE family protein kinase 0.0155 0.0674 1
Trypanosoma brucei cdc2-related kinase 1 0.0141 0.0594 1
Schistosoma mansoni serine/threonine protein kinase 0.0085 0.0262 0.3887
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.1756 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0141 0.0594 0.8563
Entamoeba histolytica p21-activated kinase 0.0155 0.0674 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.1607 0.9128 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0131 0.1936
Entamoeba histolytica protein kinase, putative 0.0155 0.0674 1
Trichomonas vaginalis STE family protein kinase 0.0155 0.0674 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0131 0.1936
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0155 0.0674 0.0739
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.0131 0.0143
Trichomonas vaginalis STE family protein kinase 0.0155 0.0674 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.0112 0.0112
Giardia lamblia Kinase, CMGC CDK 0.0141 0.0594 0.8563
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.0131 0.0391
Brugia malayi P21-Rho-binding domain containing protein 0.015 0.0641 0.0641
Schistosoma mansoni tyrosine kinase 0.015 0.0641 0.9508
Echinococcus multilocularis PAK box P21 Rho binding 0.015 0.0641 0.0702
Schistosoma mansoni serine/threonine protein kinase 0.015 0.0641 0.9508
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0141 0.0594 1
Echinococcus multilocularis PAK box P21 Rho binding 0.0155 0.0674 0.0739
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0059 0.0112 0.1656
Echinococcus multilocularis cyclin dependent kinase 0.0141 0.0594 0.065
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0141 0.0594 1
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0112 0.1656
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.0131 0.0143
Plasmodium falciparum protein kinase 5 0.0141 0.0594 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0141 0.0594 0.0594
Echinococcus multilocularis serine:threonine protein kinase 0.0051 0.0065 0.0071
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0155 0.0674 0.0739
Trypanosoma brucei cdc2-related kinase 3 0.0141 0.0594 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0141 0.0594 0.065
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0085 0.0262 0.0287
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0131 0.0391
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.0131 0.0391
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.0131 0.0131
Trichomonas vaginalis CMGC family protein kinase 0.0141 0.0594 0.8801
Onchocerca volvulus 0.0059 0.0112 0.5
Entamoeba histolytica hypothetical protein 0.015 0.0641 0.941
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0085 0.0262 0.0287
Schistosoma mansoni serine/threonine protein kinase 0.0141 0.0594 0.8801
Brugia malayi MAP kinase sur-1 0.0062 0.0131 0.0131
Brugia malayi WH1 domain containing protein 0.015 0.0641 0.0641
Entamoeba histolytica protein kinase, putative 0.0155 0.0674 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0141 0.0594 0.8563
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.015 0.0641 0.0702
Brugia malayi Protein kinase domain containing protein 0.0141 0.0594 0.0594
Loa Loa (eye worm) CAMK/CAMKL/MARK protein kinase 0.0051 0.0065 0.0065
Schistosoma mansoni hypothetical protein 0.015 0.0641 0.9508
Echinococcus granulosus serine:threonine protein kinase 0.0051 0.0065 0.0071
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0141 0.0594 0.0594
Schistosoma mansoni hypothetical protein 0.015 0.0641 0.9508
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0085 0.0262 0.0287
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0065 0.0959
Echinococcus granulosus serine:threonine protein kinase 0.0051 0.0065 0.0071
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0155 0.0674 0.0739
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0141 0.0594 0.065
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0131 0.0391
Schistosoma mansoni protein kinase 0.0155 0.0674 1
Entamoeba histolytica hypothetical protein 0.015 0.0641 0.941
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.0131 0.0391
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.015 0.0641 0.0702
Schistosoma mansoni serine/threonine protein kinase 0.0141 0.0594 0.8801
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0131 0.1936
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0131 0.1936
Echinococcus multilocularis protein kinase shaggy 0.0059 0.0112 0.0122
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0131 0.1936
Echinococcus granulosus cyclin dependent kinase 0.0141 0.0594 0.065
Plasmodium vivax protein kinase Crk2 0.0141 0.0594 1
Brugia malayi cell division control protein 2 homolog 0.0141 0.0594 0.0594
Echinococcus granulosus cyclin dependent kinase 5 0.0141 0.0594 0.065
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.0131 0.0391
Loa Loa (eye worm) hypothetical protein 0.0136 0.056 0.056
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.0112 0.0112
Giardia lamblia Kinase, CMGC CDK 0.0141 0.0594 0.8563
Entamoeba histolytica protein kinase, putative 0.0155 0.0674 1
Brugia malayi P21-Rho-binding domain containing protein 0.015 0.0641 0.0641
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.015 0.0641 0.0641
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0112 0.1656
Echinococcus multilocularis cyclin dependent kinase 5 0.0141 0.0594 0.065
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0155 0.0674 0.0739
Brugia malayi intracellular kinase 0.0059 0.0112 0.0112
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0141 0.0594 0.0594
Echinococcus multilocularis serine:threonine protein kinase 0.0051 0.0065 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.015 0.0641 0.9508
Entamoeba histolytica protein kinase, putative 0.0155 0.0674 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0059 0.0112 0.0122
Trichomonas vaginalis STE family protein kinase 0.0155 0.0674 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.0131 0.0143
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.0131 0.0143
Trypanosoma cruzi cdc2-related kinase 1 0.0141 0.0594 1
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0155 0.0674 0.0739
Trichomonas vaginalis STE family protein kinase 0.0155 0.0674 1
Trypanosoma cruzi cdc2-related kinase 3 0.0141 0.0594 1
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.015 0.0641 0.0702
Trypanosoma cruzi cdc2-related kinase 3 0.0141 0.0594 1
Brugia malayi Protein kinase domain 0.0155 0.0674 0.0674
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.0131 0.0391
Schistosoma mansoni hypothetical protein 0.015 0.0641 0.9508
Loa Loa (eye worm) hypothetical protein 0.015 0.0641 0.0641
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.0131 0.0391
Schistosoma mansoni protein kinase 0.0155 0.0674 1
Trichomonas vaginalis CMGC family protein kinase 0.0141 0.0594 0.8801
Schistosoma mansoni wiskott-aldrich syndrome protein 0.015 0.0641 0.9508
Trypanosoma cruzi cdc2-related kinase 1 0.0141 0.0594 1
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.0131 0.0335
Loa Loa (eye worm) hypothetical protein 0.0051 0.0065 0.0065
Trichomonas vaginalis CMGC family protein kinase 0.0141 0.0594 0.8801
Echinococcus multilocularis cyclin dependent kinase 1 0.0141 0.0594 0.065
Echinococcus granulosus cyclin dependent kinase 1 0.0141 0.0594 0.065
Schistosoma mansoni protein kinase 0.015 0.0641 0.9508
Echinococcus granulosus protein kinase shaggy 0.0059 0.0112 0.0122
Trypanosoma brucei protein kinase, putative 0.0062 0.0131 0.0391
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0085 0.0262 0.0287
Schistosoma mansoni serine/threonine protein kinase 0.0085 0.0262 0.3887

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1062 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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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