Detailed information for compound 790133

Basic information

Technical information
  • TDR Targets ID: 790133
  • Name: N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimeth ylbenzamide
  • MW: 324.44 | Formula: C19H20N2OS
  • H donors: 2 H acceptors: 1 LogP: 4.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)C)C)NCCSc1c[nH]c2c1cccc2
  • InChi: 1S/C19H20N2OS/c1-13-7-8-15(11-14(13)2)19(22)20-9-10-23-18-12-21-17-6-4-3-5-16(17)18/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)
  • InChiKey: VTKOYAZYLCFHOU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethyl-benzamide
  • N-[2-(1H-indol-3-ylthio)ethyl]-3,4-dimethylbenzamide
  • N-[2-(1H-indol-3-ylthio)ethyl]-3,4-dimethyl-benzamide
  • C156-0240
  • NCGC00104717-01
  • ZINC02721018
  • EU-0089223

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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 multilocularis General substrate transporter 0.0094 0.0928 0.0928
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0265 0.3031 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2857 0.9427
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.011 0.1117 0.1117
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.019 0.0626
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0077 0.0716 0.0716
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0077 0.0716 0.2364
Onchocerca volvulus 0.0077 0.0716 0.1634
Mycobacterium tuberculosis Probable oxidoreductase 0.0265 0.3031 1
Onchocerca volvulus 0.0265 0.3031 0.9177
Loa Loa (eye worm) oxidoreductase 0.0265 0.3031 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1117 0.1117
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0114 0.1019
Echinococcus granulosus General substrate transporter 0.0094 0.0928 0.0928
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0569 0.0569
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0077 0.0716 0.2364
Plasmodium falciparum hexose transporter 0.011 0.1117 1
Mycobacterium tuberculosis Conserved protein 0.0077 0.0716 0.2364
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0215 0.0215
Trypanosoma cruzi hexose transporter, putative 0.0034 0.019 0.0626
Giardia lamblia Aldose reductase 0.0265 0.3031 1
Toxoplasma gondii aldose reductase, putative 0.0265 0.3031 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0114 0.0375
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0114 0.0375
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.0716 0.2182
Mycobacterium ulcerans hypothetical protein 0.0077 0.0716 0.2364
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Loa Loa (eye worm) sugar transporter 0.011 0.1117 0.3685
Onchocerca volvulus 0.0265 0.3031 0.9177
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.019 0.0577
Plasmodium vivax aldehyde reductase, putative 0.0077 0.0716 0.6414
Plasmodium falciparum aldo-keto reductase, putative 0.0077 0.0716 0.6414
Entamoeba histolytica alcohol dehydrogenase, putative 0.0077 0.0716 0.2364
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1117 0.1117
Trichomonas vaginalis aldo/keto reductase, putative 0.0265 0.3031 0.9231
Echinococcus multilocularis lysine specific demethylase 5A 0.0065 0.0569 0.0569
Trypanosoma cruzi hexose transporter 0.0034 0.019 0.0626
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0265 0.3031 0.9231
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0265 0.3031 1
Trypanosoma brucei aldo-keto reductase, putative 0.0265 0.3031 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0077 0.0716 0.2182
Trypanosoma cruzi hexose transporter, putative 0.0034 0.019 0.0626
Leishmania major prostaglandin f synthase, putative 0.0265 0.3031 1
Brugia malayi hypothetical protein 0.0028 0.0114 0.0375
Echinococcus multilocularis aldo keto reductase 0.0265 0.3031 0.3031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0215 0.0215
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0114 0.1019
Trichomonas vaginalis aldo/keto reductase, putative 0.0265 0.3031 0.9231
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0215 0.0215
Schistosoma mansoni glucose transport protein 0.011 0.1117 0.1117
Loa Loa (eye worm) hypothetical protein 0.0265 0.3031 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0114 0.0375
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Schistosoma mansoni pol-related 0.0265 0.3031 0.3031
Schistosoma mansoni jumonji domain containing protein 0.0065 0.0569 0.0569
Plasmodium vivax SET domain protein, putative 0.0036 0.0215 0.1926
Trichomonas vaginalis glucose transporter, putative 0.0034 0.019 0.0577
Trichomonas vaginalis glucose transporter, putative 0.0034 0.019 0.0577
Echinococcus granulosus hypothetical protein 0.0265 0.3031 0.3031
Schistosoma mansoni glucose transport protein 0.011 0.1117 0.1117
Toxoplasma gondii facilitative glucose transporter GT1 0.011 0.1117 0.3685
Echinococcus multilocularis geminin 0.0185 0.2038 0.2038
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.019 0.0626
Trypanosoma cruzi aldo/keto reductase, putative 0.0077 0.0716 0.2364
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Onchocerca volvulus 0.0265 0.3031 0.9177
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Trypanosoma cruzi aldo/keto reductase, putative 0.0265 0.3031 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Echinococcus granulosus voltage gated potassium channel subunit 0.0077 0.0716 0.0716
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0077 0.0716 0.2364
Trichomonas vaginalis aldo-keto reductase, putative 0.0077 0.0716 0.2182
Echinococcus granulosus lysine specific demethylase 5A 0.0065 0.0569 0.0569
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0265 0.3031 0.9231
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0265 0.3031 0.9231
Echinococcus granulosus aldo keto reductase 0.0265 0.3031 0.3031
Brugia malayi NADH-dependent xylose reductase 0.0077 0.0716 0.2364
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0215 0.0215
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Entamoeba histolytica aldose reductase, putative 0.0265 0.3031 1
Leishmania major hypothetical protein, conserved 0.0028 0.0114 0.0375
Plasmodium vivax hexose transporter 0.011 0.1117 1
Trypanosoma cruzi hexose transporter, putative 0.0019 0.0001 0.0002
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Schistosoma mansoni hypothetical protein 0.0185 0.2038 0.2038
Schistosoma mansoni hypothetical protein 0.011 0.1117 0.1117
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0215 0.071
Trypanosoma cruzi aldo-keto reductase 0.0265 0.3031 1
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Leishmania major glucose transporter, lmgt3 0.0034 0.019 0.0626
Echinococcus multilocularis aldo keto reductase 0.0265 0.3031 0.3031
Trypanosoma brucei glucose transporter 2A 0.0034 0.019 0.0626
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3283 1
Toxoplasma gondii aldo-keto reductase 0.0077 0.0716 0.2364
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.019 0.0577
Schistosoma mansoni aldo-keto reductase 0.0265 0.3031 0.3031
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0199 0.0199
Onchocerca volvulus 0.0265 0.3031 0.9177
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Leishmania major glucose transporter, lmgt1 0.0034 0.019 0.0626
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Echinococcus granulosus aldo keto reductase 0.0265 0.3031 0.3031
Onchocerca volvulus 0.0286 0.3283 1
Echinococcus granulosus aldehyde reductase 0.0189 0.2087 0.2087
Schistosoma mansoni glucose transport protein 0.011 0.1117 0.1117
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0265 0.3031 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1117 0.1117
Entamoeba histolytica aldose reductase, putative 0.0265 0.3031 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Trypanosoma cruzi hexose transporter, putative 0.0034 0.019 0.0626
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0569 0.1876
Trypanosoma brucei glucose transporter 1E 0.0034 0.019 0.0626
Echinococcus granulosus geminin 0.0185 0.2038 0.2038
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Brugia malayi jmjC domain containing protein 0.0065 0.0569 0.1876
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0077 0.0716 0.2364
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0215 0.0215
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0114 0.0375
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0215 0.0215
Brugia malayi Sugar transporter family protein 0.011 0.1117 0.3685
Trypanosoma brucei prostaglandin f synthase 0.0265 0.3031 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2857 0.9427
Leishmania major glucose transporter/membrane transporter D2, putative 0.0034 0.019 0.0626
Trypanosoma brucei THT1 - hexose transporter, putative 0.0034 0.019 0.0626
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0077 0.0716 0.6414
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.1117 0.1117
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0077 0.0716 0.2364
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0065 0.0569 0.0569
Loa Loa (eye worm) oxidoreductase 0.0265 0.3031 1
Trichomonas vaginalis conserved hypothetical protein 0.011 0.1117 0.3402
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0065 0.0569 0.0569
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.1117 0.1117
Echinococcus multilocularis aldo keto reductase 0.0265 0.3031 0.3031
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0114 0.1019
Echinococcus multilocularis aldo keto reductase 0.0265 0.3031 0.3031
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0265 0.3031 1
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0077 0.0716 0.2182
Entamoeba histolytica aldose reductase, putative 0.0265 0.3031 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0077 0.0716 0.2364
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0265 0.3031 1
Schistosoma mansoni hypothetical protein 0.0185 0.2038 0.2038
Echinococcus granulosus aldo keto reductase 0.0265 0.3031 0.3031
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Echinococcus multilocularis aldehyde reductase 0.0189 0.2087 0.2087
Leishmania major aldo-keto reductase-like protein 0.0265 0.3031 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0569 0.0569
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0215 0.0215
Onchocerca volvulus 0.0265 0.3031 0.9177
Trichomonas vaginalis aldo/keto reductase, putative 0.0265 0.3031 0.9231
Schistosoma mansoni aldo-keto reductase 0.0265 0.3031 0.3031
Trypanosoma brucei glucose transporter, putative 0.0034 0.019 0.0626
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Mycobacterium leprae Conserved hypothetical protein 0.0189 0.2087 0.5922
Loa Loa (eye worm) oxidoreductase 0.0265 0.3031 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0265 0.3031 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Brugia malayi jmjC domain containing protein 0.0065 0.0569 0.1876
Trichomonas vaginalis sugar transporter, putative 0.0034 0.019 0.0577
Trichomonas vaginalis aldo-keto reductase, putative 0.0077 0.0716 0.2182
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trichomonas vaginalis sugar transporter, putative 0.0034 0.019 0.0577
Loa Loa (eye worm) oxidoreductase 0.0265 0.3031 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.1117 0.1117
Plasmodium falciparum aldehyde reductase, putative 0.0077 0.0716 0.6414
Loa Loa (eye worm) hypothetical protein 0.0036 0.0215 0.071
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0265 0.3031 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0077 0.0716 0.0716
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Leishmania major glucose transporter, lmgt2 0.0034 0.019 0.0626
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0265 0.3031 0.3031
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Giardia lamblia Aldose reductase 0.0265 0.3031 1
Onchocerca volvulus 0.0265 0.3031 0.9177
Mycobacterium ulcerans oxidoreductase 0.0265 0.3031 1
Trichomonas vaginalis sugar transporter, putative 0.0034 0.019 0.0577
Loa Loa (eye worm) oxidoreductase 0.0265 0.3031 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0265 0.3031 0.3031
Schistosoma mansoni potassium channel beta 0.0077 0.0716 0.0716
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1117 0.1117
Trichomonas vaginalis aldo-keto reductase, putative 0.0265 0.3031 0.9231
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0114 0.0375
Trypanosoma brucei aldo/keto reductase, putative 0.0077 0.0716 0.2364
Brugia malayi Pre-SET motif family protein 0.0036 0.0215 0.071

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 28.1838 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) 31.6228 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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