Detailed information for compound 1459563

Basic information

Technical information
  • TDR Targets ID: 1459563
  • Name: N-(2-cyanoethyl)-4-methyl-N-(2-pyrrolidin-1-y lethyl)benzenesulfonamide
  • MW: 321.438 | Formula: C16H23N3O2S
  • H donors: 0 H acceptors: 3 LogP: 1.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCN(S(=O)(=O)c1ccc(cc1)C)CCN1CCCC1
  • InChi: 1S/C16H23N3O2S/c1-15-5-7-16(8-6-15)22(20,21)19(12-4-9-17)14-13-18-10-2-3-11-18/h5-8H,2-4,10-14H2,1H3
  • InChiKey: ZKAJHNVCNFLEHI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-cyanoethyl)-4-methyl-N-(2-1-pyrrolidinylethyl)benzenesulfonamide
  • BAS 00347685
  • N-(2-Cyano-ethyl)-4-methyl-N-(2-pyrrolidin-1-yl-ethyl)-benzenesulfonamide
  • SMR000104109
  • MLS000108147
  • Oprea1_262968
  • Oprea1_527619
  • STK022231
  • ChemDiv2_000186

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0828 0.6822 1
Loa Loa (eye worm) hypothetical protein 0.121 1 1
Trypanosoma cruzi amidase, putative 0.0146 0.1149 0.1247
Brugia malayi Protein C20orf22 0.0049 0.0341 0.0341
Trypanosoma brucei monoglyceride lipase, putative 0.0828 0.6822 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.121 1 1
Toxoplasma gondii phospholipase 0.0049 0.0341 0.5
Mycobacterium ulcerans amidase 0.0146 0.1149 0.1247
Trypanosoma brucei lipase domain protein, putative 0.0167 0.1326 0.1519
Toxoplasma gondii esterase/lipase/thioesterase domain-containing protein 0.0049 0.0341 0.5
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0146 0.1149 0.1247
Trichomonas vaginalis conserved hypothetical protein 0.0828 0.6822 1
Toxoplasma gondii hypothetical protein 0.0049 0.0341 0.5
Leishmania major monoglyceride lipase, putative 0.0828 0.6822 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0146 0.1149 1
Brugia malayi Lipase family protein 0.0167 0.1326 0.1326
Loa Loa (eye worm) hypothetical protein 0.0049 0.0341 0.0341
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0828 0.6822 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0146 0.1149 0.5
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0146 0.1149 0.1247
Echinococcus multilocularis fatty acid amide hydrolase 1 0.121 1 1
Leishmania major hypothetical protein, conserved 0.0146 0.1149 0.1247
Mycobacterium ulcerans amidase 0.0146 0.1149 0.1247
Echinococcus granulosus abhydrolase domain containing 3 0.0049 0.0341 0.0341
Echinococcus multilocularis abhydrolase domain containing 3 0.0049 0.0341 0.0341
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0146 0.1149 0.1247
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0167 0.1326 0.1326
Trichomonas vaginalis lipase containing protein, putative 0.0167 0.1326 0.1519
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0146 0.1149 0.5
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0146 0.1149 0.1247
Mycobacterium ulcerans hypothetical protein 0.0828 0.6822 1
Brugia malayi MGC79044 protein 0.0049 0.0341 0.0341
Echinococcus multilocularis Phospholipase carboxylesterase 0.0049 0.0341 0.0341
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0146 0.1149 0.1247
Loa Loa (eye worm) hypothetical protein 0.0049 0.0341 0.0341
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0828 0.6822 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0828 0.6822 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0146 0.1149 0.1149
Echinococcus granulosus transient receptor potential cation channel 0.055 0.4505 0.4505
Mycobacterium ulcerans amidase 0.0146 0.1149 0.1247
Schistosoma mansoni fatty-acid amide hydrolase 0.121 1 1
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0146 0.1149 0.1247
Echinococcus multilocularis fatty acid amide hydrolase 1 0.121 1 1
Plasmodium vivax PST-A protein 0.0828 0.6822 1
Echinococcus multilocularis transient receptor potential cation channel 0.055 0.4512 0.4512
Onchocerca volvulus 0.0167 0.1326 0.5
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0049 0.0341 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0167 0.1326 0.1519
Loa Loa (eye worm) lipase 0.0167 0.1326 0.1326
Trypanosoma brucei lipase domain protein, putative 0.0167 0.1326 0.1519
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0828 0.6822 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0167 0.1326 0.1326
Trypanosoma cruzi amidase, putative 0.0146 0.1149 0.1247
Brugia malayi putative amidase 0.0146 0.1149 0.1149
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0828 0.6822 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0543 0.4446 0.4251
Echinococcus multilocularis monoacylglycerol lipase abhd12 0.0049 0.0341 0.0341
Loa Loa (eye worm) amidase 0.0146 0.1149 0.1149
Loa Loa (eye worm) hypothetical protein 0.0049 0.0341 0.0341
Toxoplasma gondii hypothetical protein 0.0049 0.0341 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0341 0.0341
Mycobacterium ulcerans peptide amidase, GatA 0.0146 0.1149 0.1247
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0828 0.6822 1
Plasmodium falciparum lysophospholipase, putative 0.0828 0.6822 1
Brugia malayi MGC83647 protein 0.0049 0.0341 0.0341
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0049 0.0341 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0828 0.6822 1
Toxoplasma gondii hypothetical protein 0.0049 0.0341 0.5
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0049 0.0341 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0146 0.1149 0.1149
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0146 0.1149 0.1247
Mycobacterium ulcerans lysophospholipase 0.0828 0.6822 1
Toxoplasma gondii phospholipase/carboxylesterase 0.0049 0.0341 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0828 0.6822 1
Plasmodium falciparum lysophospholipase, putative 0.0828 0.6822 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0341 0.0341
Trypanosoma cruzi monoglyceride lipase, putative 0.0828 0.6822 1
Echinococcus granulosus abhydrolase domain containing protein 13 0.0049 0.0341 0.0341
Plasmodium falciparum esterase, putative 0.0828 0.6822 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0146 0.1149 0.0837
Echinococcus granulosus monoacylglycerol lipase abhd12 0.0049 0.0341 0.0341
Toxoplasma gondii protein c14orf29, putative 0.0049 0.0341 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0167 0.1326 0.1519
Plasmodium falciparum lysophospholipase, putative 0.0828 0.6822 1
Echinococcus granulosus Phospholipase carboxylesterase 0.0049 0.0341 0.0341
Echinococcus granulosus fatty acid amide hydrolase 1 0.0146 0.1149 0.1149
Toxoplasma gondii hypothetical protein 0.0049 0.0341 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0828 0.6822 1
Brugia malayi Amidase family protein 0.0146 0.1149 0.1149
Trypanosoma cruzi hypothetical protein, conserved 0.0167 0.1326 0.1519
Mycobacterium ulcerans amidase 0.0146 0.1149 0.1247
Echinococcus granulosus fatty acid amide hydrolase 1 0.121 1 1
Echinococcus multilocularis ankyrin repeat protein 0.0543 0.4446 0.4446
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0828 0.6822 1
Brugia malayi Amidase family protein 0.0146 0.1149 0.1149
Toxoplasma gondii peptidase S15, putative 0.0049 0.0341 0.5
Leishmania major hypothetical protein, conserved 0.0049 0.0341 0.00000011938
Mycobacterium ulcerans amidase 0.0146 0.1149 0.1247
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0146 0.1149 0.1149
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0146 0.1149 0.0837
Schistosoma mansoni amidase 0.121 1 1
Echinococcus granulosus ankyrin repeat protein 0.0543 0.4446 0.4446
Trichomonas vaginalis conserved hypothetical protein 0.0828 0.6822 1
Loa Loa (eye worm) amidase 0.0146 0.1149 0.1149
Leishmania major hypothetical protein, conserved 0.0167 0.1326 0.1519
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0146 0.1149 0.1247
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0146 0.1149 0.1247

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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