Detailed information for compound 1441950

Basic information

Technical information
  • TDR Targets ID: 1441950
  • Name: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2 -(phenylmethylsulfonyl)acetamide
  • MW: 369.459 | Formula: C15H19N3O4S2
  • H donors: 1 H acceptors: 5 LogP: 1.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCCc1nnc(s1)NC(=O)CS(=O)(=O)Cc1ccccc1
  • InChi: 1S/C15H19N3O4S2/c1-2-22-9-8-14-17-18-15(23-14)16-13(19)11-24(20,21)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18,19)
  • InChiKey: CYWOLZWLBIFXST-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(benzylsulfonyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]acetamide
  • N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-(phenylmethylsulfonyl)ethanamide
  • BAS 10211106
  • N-[5-(2-Ethoxy-ethyl)-[1,3,4]thiadiazol-2-yl]-2-phenylmethanesulfonyl-acetamide
  • STK220998

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 multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
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
Loa Loa (eye worm) proteasome subunit beta type 3 0.0017 0.0261 0.0292
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Brugia malayi Proteasome subunit alpha type 1 0.0017 0.0261 0.0298
Mycobacterium ulcerans proteasome PrcB 0.0226 0.452 1
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0017 0.0261 0.0246
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Echinococcus granulosus proteasome subunit beta type 6 0.0017 0.0261 0.0173
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0226 0.452 1
Brugia malayi Proteasome A-type and B-type family protein 0.0226 0.452 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0017 0.0261 0.0292
Trichomonas vaginalis helicase, putative 0.0008 0.0074 0.0164
Plasmodium falciparum proteasome subunit beta type-5 0.0226 0.452 1
Echinococcus granulosus subfamily T1A non peptidase ue 0.0017 0.0261 0.0173
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0017 0.0261 0.0578
Onchocerca volvulus 0.0035 0.0622 1
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0017 0.0261 0.0292
Brugia malayi proteasome subunit beta type 1 0.0017 0.0261 0.0298
Loa Loa (eye worm) proteasome subunit beta type 2 0.0017 0.0261 0.0292
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1416 0.1403
Wolbachia endosymbiont of Brugia malayi triosephosphate isomerase 0.0102 0.1991 1
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0017 0.0261 0.0173
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0017 0.0261 0.0578
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0164
Echinococcus granulosus proteasome subunit alpha type 2 0.0017 0.0261 0.0173
Echinococcus granulosus proteasome subunit beta t family 0.0017 0.0261 0.0173
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Brugia malayi proteasome subunit beta type 3 0.0017 0.0261 0.0298
Plasmodium vivax proteasome subunit beta type-5, putative 0.0226 0.452 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Loa Loa (eye worm) triosephosphate isomerase 0.0102 0.1991 0.4235
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0017 0.0261 0.0173
Mycobacterium ulcerans triosephosphate isomerase 0.0102 0.1991 0.4061
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0226 0.452 1
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0017 0.0261 0.0173
Trichomonas vaginalis triosephosphate isomerase, putative 0.0102 0.1991 0.4404
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0017 0.0261 0.0578
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1256 0.2335
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0017 0.0261 0.0173
Leishmania major triosephosphate isomerase 0.0102 0.1991 0.4061
Echinococcus multilocularis triosephosphate isomerase 0.0102 0.1991 0.1918
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0164
Treponema pallidum triosephosphate isomerase 0.0102 0.1991 0.5
Echinococcus granulosus proteasome prosome macropain 0.0226 0.452 0.4471
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0226 0.452 1
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0017 0.0261 0.0173
Brugia malayi Proteasome A-type and B-type family protein 0.0017 0.0261 0.0298
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0622 0.1115
Toxoplasma gondii proteasome subunit beta type, putative 0.0226 0.452 1
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0017 0.0261 0.0246
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0164
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0017 0.0261 0.0246
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0017 0.0261 0.0173
Trichomonas vaginalis triosephosphate isomerase, putative 0.0102 0.1991 0.4404
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0017 0.0261 0.0292
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0017 0.0261 0.0246
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0164
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Plasmodium vivax triosephosphate isomerase, putative 0.0041 0.0755 0.116
Giardia lamblia Triosephosphate isomerase, cytosolic 0.0102 0.1991 0.4061
Echinococcus multilocularis proteasome subunit alpha type 6 0.0017 0.0261 0.0173
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0017 0.0261 0.0173
Mycobacterium leprae Probable triosephosphate isomerase Tpi (TIM) 0.0102 0.1991 0.4061
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0017 0.0261 0.0246
Echinococcus multilocularis proteasome subunit beta type 6 0.0017 0.0261 0.0173
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0017 0.0261 0.0246
Echinococcus multilocularis cpg binding protein 0.0037 0.0662 0.0578
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0017 0.0261 0.0578
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0017 0.0261 0.0292
Schistosoma mansoni hypothetical protein 0.0494 1 1
Brugia malayi triosephosphate isomerase 0.0102 0.1991 0.4238
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0164
Plasmodium falciparum triosephosphate isomerase, putative 0.0041 0.0755 0.116
Brugia malayi proteasome subunit alpha type 1 0.0017 0.0261 0.0298
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0226 0.452 1
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0164
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0017 0.0261 0.0246
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Schistosoma mansoni triosephosphate isomerase 0.0041 0.0755 0.0741
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0017 0.0261 0.0246
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Echinococcus multilocularis proteasome subunit alpha type 2 0.0017 0.0261 0.0173
Plasmodium vivax triosephosphate isomerase, putative 0.0102 0.1991 0.4061
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0017 0.0261 0.0292
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0017 0.0261 0.0246
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0164
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0017 0.0261 0.0292
Echinococcus granulosus triosephosphate isomerase 0.0102 0.1991 0.1918
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0017 0.0261 0.0292
Trypanosoma cruzi triosephosphate isomerase, putative 0.0102 0.1991 0.4061
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0017 0.0261 0.0246
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0017 0.0261 0.0292
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0226 0.452 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0226 0.452 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0017 0.0261 0.0578
Schistosoma mansoni cpg binding protein 0.0035 0.0622 0.0608
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0226 0.452 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.009 0.0074
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0226 0.452 0.4512
Echinococcus granulosus Proteasome subunit alpha beta 0.0017 0.0261 0.0173
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0017 0.0261 0.0173
Brugia malayi proteasome subunit beta type 2 0.0017 0.0261 0.0298
Echinococcus granulosus proteasome subunit beta type 7 0.0017 0.0261 0.0173
Toxoplasma gondii triose-phosphate isomerase TPI-I 0.0102 0.1991 0.4061
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0017 0.0261 0.0246
Mycobacterium tuberculosis Probable triosephosphate isomerase Tpi (TIM) 0.0102 0.1991 0.4061
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0017 0.0261 0.0578
Toxoplasma gondii triose-phosphate isomerase TPI-II 0.0102 0.1991 0.4061
Loa Loa (eye worm) PAS-3 protein 0.0017 0.0261 0.0292
Brugia malayi proteasome subunit alpha type 4 0.0017 0.0261 0.0298
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0164
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0017 0.0261 0.0246
Brugia malayi 20S proteasome alpha5 subunit 0.0017 0.0261 0.0298
Brugia malayi Proteasome A-type and B-type family protein 0.0017 0.0261 0.0298
Echinococcus granulosus cpg binding protein 0.0037 0.0662 0.0578
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0017 0.0261 0.0246
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0017 0.0261 0.0173
Chlamydia trachomatis triosephosphate isomerase 0.0102 0.1991 0.5
Echinococcus multilocularis proteasome subunit beta type 7 0.0017 0.0261 0.0173
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0164
Echinococcus granulosus proteasome subunit alpha type 6 0.0017 0.0261 0.0173
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0017 0.0261 0.0173
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0226 0.452 1
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0017 0.0261 0.0246
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0017 0.0261 0.0173
Trichomonas vaginalis Family T1, proteasome alpha subunit, threonine peptidase 0.0017 0.0261 0.0578
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0017 0.0261 0.0173
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0017 0.0261 0.0173
Brugia malayi Proteasome subunit alpha type 7-1 0.0017 0.0261 0.0298
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0017 0.0261 0.0246
Echinococcus granulosus Proteasome subunit alpha type 7 0.0017 0.0261 0.0173
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0017 0.0261 0.0173
Echinococcus multilocularis proteasome (prosome, macropain) 0.0226 0.452 0.4471
Entamoeba histolytica triosephosphate isomerase 0.0102 0.1991 0.4061
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0017 0.0261 0.0246
Brugia malayi proteasome subunit alpha type 3 0.0017 0.0261 0.0298
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0017 0.0261 0.0246
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0017 0.0261 0.0292
Schistosoma mansoni triosephosphate isomerase 0.0102 0.1991 0.1979
Brugia malayi Proteasome A-type and B-type family protein 0.0017 0.0261 0.0298
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0017 0.0261 0.0173
Brugia malayi proteasome subunit alpha type 2 0.0017 0.0261 0.0298
Brugia malayi proteasome subunit alpha type 6 0.0017 0.0261 0.0298
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0017 0.0261 0.0246
Leishmania major proteasome beta 5 subunit, putative 0.0226 0.452 1
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0017 0.0261 0.0578
Brugia malayi CXXC zinc finger family protein 0.0035 0.0622 0.112
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0017 0.0261 0.0173
Plasmodium falciparum triosephosphate isomerase 0.0102 0.1991 0.4061
Trypanosoma brucei triosephosphate isomerase 0.0102 0.1991 0.4061
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0226 0.452 1
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0017 0.0261 0.0292

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.0795 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 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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