Detailed information for compound 1370734

Basic information

Technical information
  • TDR Targets ID: 1370734
  • Name: 2-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]s ulfinyl-N-[1-(phenylmethyl)piperidin-4-yl]ace tamide
  • MW: 441.586 | Formula: C24H31N3O3S
  • H donors: 3 H acceptors: 3 LogP: 4.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+](CC(=O)Nc1ccc(cc1C)C)CC(=O)NC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C24H31N3O3S/c1-18-8-9-22(19(2)14-18)26-24(29)17-31(30)16-23(28)25-21-10-12-27(13-11-21)15-20-6-4-3-5-7-20/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,25,28)(H,26,29)
  • InChiKey: DSOHSACOIMDKRI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[(2,4-dimethylphenyl)amino]-2-oxo-ethyl]sulfinyl-N-[1-(phenylmethyl)-4-piperidyl]acetamide
  • 2-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]sulfinyl-N-[1-(phenylmethyl)-4-piperidinyl]acetamide
  • N-[1-(benzyl)-4-piperidyl]-2-[2-[(2,4-dimethylphenyl)amino]-2-keto-ethyl]sulfinyl-acetamide
  • 2-[2-[(2,4-dimethylphenyl)amino]-2-oxo-ethyl]sulfinyl-N-[1-(phenylmethyl)piperidin-4-yl]ethanamide
  • SMR000006657
  • MLS000880432
  • 2-[(1-Benzyl-piperidin-4-ylcarbamoyl)-methanesulfinyl]-N-(2,4-dimethyl-phenyl)-acetamide
  • MLS000032853
  • ASN 06409079

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
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 sucrase-isomaltase, putative 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0444 0.2658 0.9074
Echinococcus granulosus neuropeptide s receptor 0.0444 0.2658 0.9074
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.1551 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.0834 0.0834
Loa Loa (eye worm) hypothetical protein 0.0048 0.0028 0.0028
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0028 0.0028
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1015 0.3467
Echinococcus multilocularis neuropeptide receptor A26 0.0444 0.2658 0.9074
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0028 0.0028
Onchocerca volvulus 0.0114 0.0465 0.5
Echinococcus granulosus cyclin dependent kinase 7 0.0485 0.2929 1
Brugia malayi cyclin-dependent kinase 7 homolog 0.0485 0.2929 0.2929
Echinococcus granulosus geminin 0.0163 0.079 0.2698
Trypanosoma brucei glucosidase, putative 0.0044 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0485 0.2929 0.2929
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.0834 0.0834
Schistosoma mansoni hypothetical protein 0.0163 0.079 0.079
Schistosoma mansoni serine/threonine protein kinase 0.1551 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.1015 0.1015
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0 0.5
Echinococcus multilocularis cyclin dependent kinase 7 0.0485 0.2929 1
Leishmania major alpha glucosidase II subunit, putative 0.0044 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1015 0.3467
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.1015 0.3467
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0485 0.2929 0.2929
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0485 0.2929 0.2929
Schistosoma mansoni hypothetical protein 0.0163 0.079 0.079
Echinococcus multilocularis geminin 0.0163 0.079 0.2698
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.1015 0.1015
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0028 0.0028
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0444 0.2658 0.9074

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 1.6511 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) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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