Detailed information for compound 1310461

Basic information

Technical information
  • TDR Targets ID: 1310461
  • Name: N-[(4-methylphenyl)methyl]-3-[(3-oxo-4H-1,4-b enzothiazin-6-yl)sulfonyl]propanamide
  • MW: 404.503 | Formula: C19H20N2O4S2
  • H donors: 2 H acceptors: 4 LogP: 1.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1ccc(cc1)C
  • InChi: 1S/C19H20N2O4S2/c1-13-2-4-14(5-3-13)11-20-18(22)8-9-27(24,25)15-6-7-17-16(10-15)21-19(23)12-26-17/h2-7,10H,8-9,11-12H2,1H3,(H,20,22)(H,21,23)
  • InChiKey: NMQYLJGGJCDYRF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(3-keto-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylbenzyl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
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
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0604 0.02
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0342 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0342 0.0331
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2781 0.2318
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 1 1
Giardia lamblia Kinase, PLK 0.0114 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Schistosoma mansoni serine/threonine protein kinase 0.0114 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0342 0.0331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0342 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 1 1
Schistosoma mansoni kinase 0.0058 0.4899 0.4899
Schistosoma mansoni cpg binding protein 0.0037 0.2961 0.2961
Trypanosoma brucei polo-like protein kinase 0.0114 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0342 0.0331
Brugia malayi CXXC zinc finger family protein 0.0035 0.2781 0.2328
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.4762 0.4756
Trichomonas vaginalis helicase, putative 0.0008 0.0342 0.0331
Echinococcus multilocularis cpg binding protein 0.0037 0.2961 0.2659
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.6317 0.6317
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0342 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 1 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0342 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0342 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.4762 0.4756
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Schistosoma mansoni cpg binding protein 0.0035 0.2781 0.2781
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.008 0.008
Echinococcus granulosus cpg binding protein 0.0037 0.2961 0.2659
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.5602 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.2961 0.2961
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 1 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0411 0.0411
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0342 0.0331
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0604 0.02

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2332 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 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) 18.8876 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (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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