Detailed information for compound 1313859

Basic information

Technical information
  • TDR Targets ID: 1313859
  • Name: 1,3-benzodioxol-5-yl-[4-(4-methylpiperidin-1- yl)sulfonylpiperazin-1-yl]methanone
  • MW: 395.473 | Formula: C18H25N3O5S
  • H donors: 0 H acceptors: 3 LogP: 1.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)S(=O)(=O)N1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C18H25N3O5S/c1-14-4-6-20(7-5-14)27(23,24)21-10-8-19(9-11-21)18(22)15-2-3-16-17(12-15)26-13-25-16/h2-3,12,14H,4-11,13H2,1H3
  • InChiKey: SVOMZOQJSBJUBO-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,3-benzodioxol-5-yl-[4-[(4-methyl-1-piperidyl)sulfonyl]piperazin-1-yl]methanone
  • 1,3-benzodioxol-5-yl-[4-[(4-methyl-1-piperidinyl)sulfonyl]-1-piperazinyl]methanone
  • ZINC04988276
  • ASN 14407651

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Giardia lamblia Nitric oxide synthase, inducible 0.0262 0.8717 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0149 0.4402 0.4402
Toxoplasma gondii flavodoxin domain-containing protein 0.0147 0.4316 1
Loa Loa (eye worm) flavodoxin family protein 0.0113 0.3033 0.3033
Leishmania major cytochrome P450 reductase, putative 0.0262 0.8717 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0113 0.3033 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0113 0.3033 0.3033
Treponema pallidum flavodoxin 0.0113 0.3033 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0113 0.3033 0.3033
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0113 0.3033 0.3033
Brugia malayi FAD binding domain containing protein 0.0183 0.5684 0.5684
Entamoeba histolytica type A flavoprotein, putative 0.0113 0.3033 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0183 0.5684 0.5684
Brugia malayi flavodoxin family protein 0.0113 0.3033 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0113 0.3033 0.3033
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0113 0.3033 0.3033
Giardia lamblia Hypothetical protein 0.0262 0.8717 1
Plasmodium vivax hypothetical protein, conserved 0.0113 0.3033 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0183 0.5684 0.5684
Echinococcus multilocularis methionine synthase reductase 0.0183 0.5684 0.5684
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0113 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0113 0.3033 0.5
Leishmania major hypothetical protein, conserved 0.0113 0.3033 0.3033
Toxoplasma gondii flavodoxin domain-containing protein 0.0147 0.4316 1
Chlamydia trachomatis sulfite reductase 0.0183 0.5684 1
Echinococcus granulosus methionine synthase reductase 0.0183 0.5684 0.5684
Plasmodium vivax flavodoxin domain containing protein 0.0262 0.8717 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0113 0.3033 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0113 0.3033 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0262 0.8717 0.8159
Schistosoma mansoni diflavin oxidoreductase 0.0147 0.4316 0.4316

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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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