Detailed information for compound 1457069

Basic information

Technical information
  • TDR Targets ID: 1457069
  • Name: N-(2-methylsulfanylphenyl)-2-[[5-(phenylmethy l)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
  • MW: 371.476 | Formula: C18H17N3O2S2
  • H donors: 1 H acceptors: 3 LogP: 3.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1NC(=O)CSc1nnc(o1)Cc1ccccc1
  • InChi: 1S/C18H17N3O2S2/c1-24-15-10-6-5-9-14(15)19-16(22)12-25-18-21-20-17(23-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)
  • InChiKey: AMANKYHJTKZXHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(methylthio)phenyl]-2-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]thio]acetamide
  • 2-[[5-(benzyl)-1,3,4-oxadiazol-2-yl]thio]-N-[2-(methylthio)phenyl]acetamide
  • N-(2-methylsulfanylphenyl)-2-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamide
  • STK218780
  • BAS 13407880
  • ZINC04519856

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
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
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 0.0316 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.038 0.0078
Brugia malayi MH1 domain containing protein 0.0008 0.0361 0.0316
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.106 0.1817
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0557 0.0826
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Brugia malayi isocitrate dehydrogenase 0.0017 0.106 0.1018
Schistosoma mansoni cpg binding protein 0.0037 0.2734 0.4688
Loa Loa (eye worm) Smad1 0.0008 0.0361 0.0316
Schistosoma mansoni smad1 5 8 and 0.0008 0.0361 0.0619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Brugia malayi MH2 domain containing protein 0.0008 0.0361 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Brugia malayi MH1 domain containing protein 0.0008 0.0361 0.0316
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.106 0.1018
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.106 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0316 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0316 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0361 0.0619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.2568 0.2534
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.038 0.0078
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0557 0.0513
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.106 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0361 0.0619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0316 1
Schistosoma mansoni Smad4 0.0008 0.0361 0.0619
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2568 0.2534
Schistosoma mansoni cpg binding protein 0.0037 0.2734 0.4688
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.106 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.5173 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0316 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.106 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0557 0.0826
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0074 0.0127
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.038 0.0651
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0361 0.0316
Echinococcus multilocularis cpg binding protein 0.0037 0.2734 1
Brugia malayi MH2 domain containing protein 0.0008 0.0361 0.0316
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.106 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.106 0.2945
Loa Loa (eye worm) transcription factor SMAD2 0.0123 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0316 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.106 0.2945
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0316 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.106 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.106 0.2945
Brugia malayi Smad1 0.0008 0.0361 0.0316
Brugia malayi Isocitrate dehydrogenase 0.0017 0.106 0.1018
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.106 0.2945
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.106 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0546 0.0502
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.106 0.2945
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0361 0.0316
Onchocerca volvulus 0.0035 0.2568 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0316 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0361 0.0619
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.038 0.0078
Schistosoma mansoni cpg binding protein 0.0035 0.2568 0.4403
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.106 0.2945
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.106 0.5
Schistosoma mansoni smad 0.0008 0.0361 0.0619
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.038 0.0078
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0316 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 1 1
Echinococcus granulosus cpg binding protein 0.0037 0.2734 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0316 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.5833 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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