Detailed information for compound 712678

Basic information

Technical information
  • TDR Targets ID: 712678
  • Name: 1-[4-[4-(1,3-benzodioxole-5-carbonyl)piperazi n-1-yl]phenyl]ethanone
  • MW: 352.384 | Formula: C20H20N2O4
  • H donors: 0 H acceptors: 2 LogP: 2.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)OCO2)N1CCN(CC1)c1ccc(cc1)C(=O)C
  • InChi: 1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
  • InChiKey: DMJGPASMZSNEAZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-[4-(1,3-benzodioxol-5-yl-oxomethyl)-1-piperazinyl]phenyl]ethanone
  • 1-[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl]ethanone
  • IVK/1203950
  • ZINC01054159

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
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
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cpg binding protein 0.0037 0.1814 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.021 0.0203
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 1 1
Schistosoma mansoni cpg binding protein 0.0035 0.1704 0.4403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.1226 0.3168
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.1226 0.6234
Echinococcus granulosus ornithine aminotransferase 0.0026 0.1226 0.6234
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.021 0.0203
Brugia malayi CXXC zinc finger family protein 0.0035 0.1704 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.037 0.0754
Schistosoma mansoni cpg binding protein 0.0037 0.1814 0.4688
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 1 1
Echinococcus granulosus Aminotransferase class III 0.0026 0.1226 0.6234
Echinococcus granulosus cpg binding protein 0.0037 0.1814 1
Plasmodium falciparum ornithine aminotransferase 0.0026 0.1226 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Echinococcus multilocularis Aminotransferase class III 0.0026 0.1226 0.6234
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.021 0.0203
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.1226 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0184 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.021 0.0203
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.1226 0.6234
Trichomonas vaginalis helicase, putative 0.0008 0.021 0.0203
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.021 0.0203
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.3433 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0049 0.0127
Onchocerca volvulus 0.0035 0.1704 0.5
Mycobacterium ulcerans hypothetical protein 0.0184 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.021 0.0203
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.1226 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.021 0.0203
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.021 0.0203
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.3871 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.1226 0.6437
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.1226 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1704 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.021 0.0203
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0252 0.0651
Schistosoma mansoni cpg binding protein 0.0037 0.1814 0.4688
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.037 0.0754

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 0.155 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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

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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