Detailed information for compound 1385090

Basic information

Technical information
  • TDR Targets ID: 1385090
  • Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl ]-[2-(2-methoxyethylsulfanyl)phenyl]methanone
  • MW: 414.518 | Formula: C22H26N2O4S
  • H donors: 0 H acceptors: 1 LogP: 2.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCSc1ccccc1C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C22H26N2O4S/c1-26-12-13-29-21-5-3-2-4-18(21)22(25)24-10-8-23(9-11-24)15-17-6-7-19-20(14-17)28-16-27-19/h2-7,14H,8-13,15-16H2,1H3
  • InChiKey: AXVJSXONANGIBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(2-methoxyethylthio)phenyl]methanone
  • [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2-methoxyethylthio)phenyl]methanone
  • 1-(1,3-benzodioxol-5-ylmethyl)-4-{2-[(2-methoxyethyl)thio]benzoyl}piperazine
  • MLS000065093
  • SMR000078490

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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 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
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
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 0.0432 0.0432
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432
Schistosoma mansoni cpg binding protein 0.0037 0.3852 0.3797
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0432 0.0432
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0522 0.0436
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0088 1 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0432 0.0432
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0088 1 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.3618 0.356
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0088 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0432 0.0432
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0432 0.0432
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0432 0.0432
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3618 0.3083
Schistosoma mansoni cpg binding protein 0.0037 0.3852 0.3797
Echinococcus granulosus cpg binding protein 0.0037 0.3852 0.3513
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.8235 0.8219
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0088 1 1
Trichomonas vaginalis helicase, putative 0.0008 0.0432 0.0432
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0432 0.0432
Echinococcus multilocularis cpg binding protein 0.0037 0.3852 0.3513
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0088 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0432 0.0432
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0088 1 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0088 1 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0773 0.0265
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0088 1 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.3618 0.3095
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0432 0.0432
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0773 0.0265
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0088 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0088 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0088 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432
Onchocerca volvulus 0.0035 0.3618 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0088 1 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0088 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0088 1 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0088 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0088 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0432 0.0432

Activities

Activity type Activity value Assay description Source 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (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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