Detailed information for compound 1401670

Basic information

Technical information
  • TDR Targets ID: 1401670
  • Name: [1-[[3-(2-fluoro-4-methoxyphenyl)-2H-pyrazol- 4-yl]methyl]piperidin-4-yl]-morpholin-4-ylmet hanone
  • MW: 402.462 | Formula: C21H27FN4O3
  • H donors: 1 H acceptors: 2 LogP: 1.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)F)c1[nH]ncc1CN1CCC(CC1)C(=O)N1CCOCC1
  • InChi: 1S/C21H27FN4O3/c1-28-17-2-3-18(19(22)12-17)20-16(13-23-24-20)14-25-6-4-15(5-7-25)21(27)26-8-10-29-11-9-26/h2-3,12-13,15H,4-11,14H2,1H3,(H,23,24)
  • InChiKey: CCDLKIHOTXWSNA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [1-[[3-(2-fluoro-4-methoxy-phenyl)-2H-pyrazol-4-yl]methyl]-4-piperidyl]-morpholino-methanone
  • [1-[[3-(2-fluoro-4-methoxyphenyl)-2H-pyrazol-4-yl]methyl]-4-piperidinyl]-morpholinomethanone
  • [1-[[3-(2-fluoro-4-methoxy-phenyl)-2H-pyrazol-4-yl]methyl]piperidin-4-yl]-morpholin-4-yl-methanone
  • 4-[(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)carbonyl]morpholine
  • MLS000733379
  • SMR000315947

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 lysine (K)-specific demethylase 4E 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
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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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 braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Toxoplasma gondii exonuclease III APE 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
Loa Loa (eye worm) 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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni ap endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Trypanosoma cruzi 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum 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
Cryptosporidium parvum conserved hypothetical protein 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
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
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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
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
Trichomonas vaginalis ap endonuclease, putative 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
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
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Schistosoma mansoni jumonji domain containing protein 0.0071 0.9632 0.9632
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2628 1
Echinococcus multilocularis phd:f box containing protein 0.0019 0.2081 0.2161
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.2081 0.2098
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0.2081 0.2349
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.2081 0.7919
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0891 0.0925
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.2081 0.2161
Leishmania major hypothetical protein, conserved 0.0019 0.2081 0.7919
Echinococcus granulosus phd:f box containing protein 0.0019 0.2081 0.2098
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0474 0.1806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2081 0.2098
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.2628 0.2649
Schistosoma mansoni phd/f-box containing protein 0.0019 0.2081 0.2081
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.9632 0.9711
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2081 0.2098
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.9918 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.2628 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.2081 0.2161
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.2628 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0584 0.0584
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.2628 1
Brugia malayi jmjC domain containing protein 0.0073 0.9918 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Schistosoma mansoni protein phosphatase 2C 0.0019 0.2081 0.2081
Onchocerca volvulus 0.0035 0.4363 1
Brugia malayi jmjC domain containing protein 0.0019 0.2081 0.2098
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.2628 0.2728
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.2628 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.2628 0.2649
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0871 0.0878
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0056 0.0056
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2628 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.2081 0.7919
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Loa Loa (eye worm) hypothetical protein 0.0019 0.2081 0.2098
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Schistosoma mansoni jumonji domain containing protein 0.0019 0.2081 0.2081
Schistosoma mansoni cpg binding protein 0.0037 0.465 0.465
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4363 0.4399
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.2628 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0584 0.0607
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2628 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.2628 1
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.2081 0.2081
Schistosoma mansoni ap endonuclease 0.0023 0.2628 0.2628
Brugia malayi jmjC domain containing protein 0.0071 0.9632 0.9711
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0891 0.0898
Schistosoma mansoni ap endonuclease 0.0023 0.2628 0.2628
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8861 1
Schistosoma mansoni cpg binding protein 0.0037 0.465 0.465
Brugia malayi jmjC domain containing protein 0.0019 0.2081 0.2098
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.9918 0.9918
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.9632 1
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.2081 0.2098
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0474 0.1806
Loa Loa (eye worm) hypothetical protein 0.0019 0.2081 0.2098
Trichomonas vaginalis helicase, putative 0.0008 0.0474 0.1806
Loa Loa (eye worm) hypothetical protein 0.0019 0.2081 0.2098
Plasmodium vivax JmjC domain containing protein 0.0019 0.2081 0.7919
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.2628 0.2649
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0474 0.1806
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0021 0.2368 0.2387
Echinococcus multilocularis cpg binding protein 0.0037 0.465 0.4828
Schistosoma mansoni cpg binding protein 0.0035 0.4363 0.4363
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2628 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.2081 0.7919
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0474 0.1806
Brugia malayi jmjC domain containing protein 0.0019 0.2081 0.2098
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.2081 0.2081
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.2081 0.2098
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.2081 0.7919
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0891 0.0898
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.9632 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.9918 0.9918
Brugia malayi CXXC zinc finger family protein 0.0035 0.4363 0.4399
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.2628 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.9918 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.2628 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0021 0.2368 0.2458
Echinococcus granulosus cpg binding protein 0.0037 0.465 0.4688
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.2628 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0584 0.0607
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.2628 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.2081 0.2098
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0.2081 0.2349
Brugia malayi jmjC domain containing protein 0.0019 0.2081 0.2098
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0584 0.0589
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0584 0.0589
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.2081 0.2161
Toxoplasma gondii exonuclease III APE 0.0023 0.2628 0.2966

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1778 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.6511 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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