Detailed information for compound 1888958

Basic information

Technical information
  • TDR Targets ID: 1888958
  • Name: N-methyl-1,1-dioxo-N-[(3,4,5-trimethoxyphenyl )methylideneamino]-1,2-benzothiazol-3-amine
  • MW: 389.426 | Formula: C18H19N3O5S
  • H donors: 0 H acceptors: 2 LogP: 2.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=N/N(C2=NS(=O)(=O)c3c2cccc3)C)cc(c1OC)OC
  • InChi: 1S/C18H19N3O5S/c1-21(18-13-7-5-6-8-16(13)27(22,23)20-18)19-11-12-9-14(24-2)17(26-4)15(10-12)25-3/h5-11H,1-4H3/b19-11+
  • InChiKey: JIZLEFWLCYQGHQ-YBFXNURJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methyl-1,1-dioxo-N-[(3,4,5-trimethoxyphenyl)methyleneamino]-1,2-benzothiazol-3-amine
  • (1,1-diketo-1,2-benzothiazol-3-yl)-methyl-[(3,4,5-trimethoxybenzylidene)amino]amine
  • STK133553

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Schistosoma mansoni ferritin 0.001 0.0885 0.0885
Echinococcus multilocularis ferritin 0.001 0.0885 0.0579
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.6047
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0885 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Schistosoma mansoni ferritin light chain 0.001 0.0885 0.0885
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0885 0.5
Schistosoma mansoni ferritin 0.001 0.0885 0.0885
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Schistosoma mansoni ferritin 0.001 0.0885 0.0885
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.6047
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.0885 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Echinococcus multilocularis expressed protein 0.001 0.0885 0.0579
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.6047
Trichomonas vaginalis ferritin, putative 0.001 0.0885 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.6047
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.6047
Echinococcus granulosus expressed protein 0.001 0.0885 0.0579
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Schistosoma mansoni ferritin 0.001 0.0885 0.0885
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0885 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0754
Schistosoma mansoni apoferritin-2 0.001 0.0885 0.0885
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.0885 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 1
Schistosoma mansoni apoferritin-2 0.001 0.0885 0.0885
Echinococcus granulosus cpg binding protein 0.0037 0.4688 1
Echinococcus granulosus ferritin 0.001 0.0885 0.0579
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.6047
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.6047
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Onchocerca volvulus 0.0035 0.4403 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0542 0.6047
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0754
Schistosoma mansoni ferritin light chain 0.001 0.0885 0.0885
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.6047
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.6047
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0885 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0885 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 8.9125 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) 22.3872 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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