Detailed information for compound 1343817

Basic information

Technical information
  • TDR Targets ID: 1343817
  • Name: 1-[(3-chlorophenyl)methyl]-3-(4-methylpiperaz ine-1-carbonyl)pyridin-2-one
  • MW: 345.823 | Formula: C18H20ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 1.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)c1cccn(c1=O)Cc1cccc(c1)Cl
  • InChi: 1S/C18H20ClN3O2/c1-20-8-10-21(11-9-20)17(23)16-6-3-7-22(18(16)24)13-14-4-2-5-15(19)12-14/h2-7,12H,8-11,13H2,1H3
  • InChiKey: LTHRDWZFYIVADH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3-chlorophenyl)methyl]-3-[(4-methyl-1-piperazinyl)-oxomethyl]-2-pyridinone
  • 1-(3-chlorobenzyl)-3-(4-methylpiperazine-1-carbonyl)-2-pyridone
  • 1-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)carbonyl-pyridin-2-one
  • 5E-358S
  • Oprea1_006039

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642

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
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0007 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.3383 0.8375 1
Schistosoma mansoni hypothetical protein 0.1971 0.4871 0.487
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4038 1 1
Echinococcus multilocularis carbonic anhydrase 0.1971 0.4871 0.487
Echinococcus multilocularis carbonic anhydrase 0.1971 0.4871 0.487
Mycobacterium ulcerans carbonic anhydrase 0.3509 0.8688 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0007 0.0005
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1971 0.4871 0.4867
Schistosoma mansoni carbonic anhydrase 0.3509 0.8688 0.8688
Brugia malayi CXXC zinc finger family protein 0.0035 0.0067 0.006
Schistosoma mansoni carbonic anhydrase-related 0.1971 0.4871 0.487
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.2108 0.5211 0.8683
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1971 0.4871 0.4867
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1971 0.4871 0.4867
Schistosoma mansoni cpg binding protein 0.0035 0.0067 0.0065
Echinococcus multilocularis cpg binding protein 0.0037 0.0071 0.007
Echinococcus granulosus carbonic anhydrase 0.1971 0.4871 0.487
Leishmania major carbonic anhydrase-like protein 0.4038 1 1
Loa Loa (eye worm) hypothetical protein 0.2595 0.642 0.6417
Schistosoma mansoni cpg binding protein 0.0037 0.0071 0.007
Echinococcus multilocularis carbonic anhydrase II 0.4038 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1971 0.4871 0.487
Trypanosoma brucei carbonic anhydrase-like protein 0.4038 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1971 0.4871 0.4867
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0067 0.0059
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.2234 0.5524 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1971 0.4871 0.4867
Schistosoma mansoni cpg binding protein 0.0037 0.0071 0.007
Schistosoma mansoni carbonic anhydrase 0.1971 0.4871 0.487
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4038 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1971 0.4871 0.4867
Loa Loa (eye worm) hypothetical protein 0.1971 0.4871 0.4867
Schistosoma mansoni carbonic anhydrase-related 0.1971 0.4871 0.487
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4038 1 1
Echinococcus granulosus carbonic anhydrase 0.1971 0.4871 0.487
Echinococcus granulosus carbonic anhydrase 0.1971 0.4871 0.487
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0163 0.0161
Echinococcus granulosus cpg binding protein 0.0037 0.0071 0.007
Echinococcus multilocularis carbonic anhydrase 0.1971 0.4871 0.487
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1971 0.4871 0.4867
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4038 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4038 1 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.4038 1 1
Echinococcus granulosus carbonic anhydrase II 0.4038 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.3509 0.8688 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4038 1 0.5
Onchocerca volvulus 0.0035 0.0067 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3509 0.8688 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3383 0.8375 1
Plasmodium falciparum carbonic anhydrase 0.1971 0.4871 0.5
Toxoplasma gondii hypothetical protein 0.1971 0.4871 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.0795 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) 2377.8108 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

No literature references available for this target.

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