Detailed information for compound 1234097

Basic information

Technical information
  • TDR Targets ID: 1234097
  • Name: S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ox oethyl] benzenecarbothioate
  • MW: 359.439 | Formula: C19H21NO4S
  • H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=O)CSC(=O)c2ccccc2)ccc1OC
  • InChi: 1S/C19H21NO4S/c1-23-16-9-8-14(12-17(16)24-2)10-11-20-18(21)13-25-19(22)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
  • InChiKey: FEWMBZRBNSZIPO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] benzenecarbothioate
  • benzenecarbothioic acid S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester
  • thiobenzoic acid S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-keto-ethyl] ester
  • T0506-1967
  • MLS001017374
  • ZINC03236955
  • SMR000353650

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2502 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2502 0.2685
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1012 0.0943
Loa Loa (eye worm) hypothetical protein 0.0037 0.1088 0.1031
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2502 1
Onchocerca volvulus 0.0037 0.1088 0.0084
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.1088 0.4036
Echinococcus granulosus cpg binding protein 0.0037 0.1082 0.4014
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.1013 0.3723
Brugia malayi TAR-binding protein 0.0076 0.2502 0.2689
Onchocerca volvulus Huntingtin homolog 0.0148 0.505 0.4492
Echinococcus multilocularis cpg binding protein 0.0037 0.1082 0.4014
Brugia malayi Pre-SET motif family protein 0.0037 0.1088 0.1036
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2502 0.2685
Schistosoma mansoni cpg binding protein 0.0037 0.1082 0.4325
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2502 0.2689
Plasmodium vivax SET domain protein, putative 0.0037 0.1088 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.1088 0.4036
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.8762 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.1012 0.0948
Brugia malayi hypothetical protein 0.0148 0.505 0.5664
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.2445 0.9771
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1088 0.4346
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1088 0.4346
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.1088 0.4346
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.2165 1
Brugia malayi Pre-SET motif family protein 0.0252 0.8762 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.505 0.5661
Brugia malayi RNA binding protein 0.0076 0.2502 0.2689
Loa Loa (eye worm) hypothetical protein 0.0148 0.505 0.5661
Onchocerca volvulus Huntingtin homolog 0.0148 0.505 0.4492
Trichomonas vaginalis set domain proteins, putative 0.0287 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2502 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0205 0.0318
Schistosoma mansoni cpg binding protein 0.0035 0.1012 0.4043
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2502 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2502 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.013 0.0519
Loa Loa (eye worm) RNA binding protein 0.0076 0.2502 0.2685
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2502 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1088 0.4346
Echinococcus granulosus tar DNA binding protein 0.0076 0.2502 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0205 0.0318
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.1088 0.4036
Schistosoma mansoni cpg binding protein 0.0037 0.1082 0.4325

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 19.9526 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) 21.1923 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
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 35.4813 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
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 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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