Detailed information for compound 1357898

Basic information

Technical information
  • TDR Targets ID: 1357898
  • Name: N'-(furan-2-ylmethyl)-N-[[3-(4-methylphenyl)s ulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
  • MW: 421.467 | Formula: C19H23N3O6S
  • H donors: 2 H acceptors: 4 LogP: 1.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccco1
  • InChi: 1S/C19H23N3O6S/c1-14-5-7-16(8-6-14)29(25,26)22-9-3-11-28-17(22)13-21-19(24)18(23)20-12-15-4-2-10-27-15/h2,4-8,10,17H,3,9,11-13H2,1H3,(H,20,23)(H,21,24)
  • InChiKey: RZRSTSDUVRZIPO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N'-(2-furylmethyl)-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
  • N'-(furan-2-ylmethyl)-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]ethanediamide
  • MLS000697428
  • SMR000238059

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
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
Toxoplasma gondii histone lysine methyltransferase SET1 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
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0463 0.0463
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.5014 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0463 0.1657
Schistosoma mansoni cpg binding protein 0.0035 0.2198 0.4383
Brugia malayi hypothetical protein 0.0043 0.2794 0.2794
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.031 0.1109
Echinococcus granulosus cpg binding protein 0.0037 0.2341 0.8378
Schistosoma mansoni Smad4 0.001 0.0389 0.0775
Schistosoma mansoni smad 0.001 0.0389 0.0775
Entamoeba histolytica hypothetical protein 0.0043 0.2794 0.5
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.031 0.1109
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0389 0.1391
Brugia malayi MH1 domain containing protein 0.0005 0.0075 0.0075
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0463 0.1657
Brugia malayi CXXC zinc finger family protein 0.0035 0.2198 0.2198
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2198 0.2198
Brugia malayi MH1 domain containing protein 0.0005 0.0075 0.0075
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0389 0.0389
Brugia malayi MH1 domain containing protein 0.001 0.0389 0.0389
Loa Loa (eye worm) nuclear factor I 0.0005 0.0075 0.0075
Entamoeba histolytica hypothetical protein 0.0043 0.2794 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.2341 0.4669
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0255 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0142 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0255 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.2794 0.5573
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Brugia malayi Smad1 0.001 0.0389 0.0389
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0453 0.0453
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.031 0.1109
Echinococcus multilocularis cpg binding protein 0.0037 0.2341 0.8378
Trichomonas vaginalis helicase, putative 0.0008 0.0255 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0255 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0255 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2794 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0389 0.1391
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0046 0.0092
Brugia malayi MH2 domain containing protein 0.001 0.0389 0.0389
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0255 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.031 0.1109
Brugia malayi MH1 domain containing protein 0.001 0.0389 0.0389
Brugia malayi MH2 domain containing protein 0.001 0.0389 0.0389
Loa Loa (eye worm) Smad1 0.001 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0005 0.0075 0.0075
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2794 1
Loa Loa (eye worm) transcription factor SMAD2 0.0142 1 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0389 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2794 0.5573
Echinococcus multilocularis Smad4 0.001 0.0389 0.1391
Schistosoma mansoni smad1 5 8 and 0.001 0.0389 0.0775
Echinococcus granulosus smad 0.001 0.0389 0.1391
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0389 0.1391
Schistosoma mansoni cpg binding protein 0.0037 0.2341 0.4669
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0255 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.031 0.0618
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0389 0.0389
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0255 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0.0389 0.0775
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.4445 0.5
Echinococcus multilocularis smad 0.001 0.0389 0.1391
Onchocerca volvulus 0.0035 0.2198 1
Echinococcus granulosus Smad4 0.001 0.0389 0.1391
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2794 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0255 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0389 0.0775
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0389 0.1391
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2794 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0255 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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