Detailed information for compound 1380766

Basic information

Technical information
  • TDR Targets ID: 1380766
  • Name: 2-[(4-methylphenyl)sulfonyl-(phenylmethyl)ami no]-N-prop-2-enylacetamide
  • MW: 358.455 | Formula: C19H22N2O3S
  • H donors: 1 H acceptors: 3 LogP: 2.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=O)CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
  • InChi: 1S/C19H22N2O3S/c1-3-13-20-19(22)15-21(14-17-7-5-4-6-8-17)25(23,24)18-11-9-16(2)10-12-18/h3-12H,1,13-15H2,2H3,(H,20,22)
  • InChiKey: PFLAHKFBCIODGD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-allyl-2-[(4-methylphenyl)sulfonyl-(phenylmethyl)amino]acetamide
  • N-allyl-2-[benzyl-(4-methylphenyl)sulfonyl-amino]acetamide
  • 2-[(4-methylphenyl)sulfonyl-(phenylmethyl)amino]-N-prop-2-enyl-ethanamide
  • BAS 00646221
  • N-Allyl-2-[benzyl-(toluene-4-sulfonyl)-amino]-acetamide
  • ZINC04832432
  • MLS001209583
  • SMR000514945

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lamin 0.0027 0.3537 0.3551
Echinococcus multilocularis musashi 0.0027 0.3537 0.3551
Brugia malayi intermediate filament protein 0.0027 0.3537 0.3537
Schistosoma mansoni intermediate filament proteins 0.0027 0.3537 0.3551
Echinococcus granulosus intermediate filament protein 0.0027 0.3537 0.3551
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.9279 0.9279
Loa Loa (eye worm) hypothetical protein 0.0016 0.0375 0.0375
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0375 0.0375
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.9279 1
Echinococcus multilocularis lamin dm0 0.0027 0.3537 0.3551
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.9279 1
Echinococcus multilocularis lamin 0.0027 0.3537 0.3551
Loa Loa (eye worm) hypothetical protein 0.0049 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.3537 0.3537
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0375 0.0375
Schistosoma mansoni hypothetical protein 0.0034 0.5545 0.5806
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.3537 0.3537
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0375 0.0375
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.9279 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.9279 0.9279
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.9279 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.5545 0.5545
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.9279 1
Schistosoma mansoni lamin 0.0027 0.3537 0.3551
Schistosoma mansoni lamin 0.0027 0.3537 0.3551
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.9279 1
Onchocerca volvulus 0.0027 0.3537 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.3537 0.3537
Onchocerca volvulus 0.0027 0.3537 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.3397 0.3397
Loa Loa (eye worm) hypothetical protein 0.0027 0.3537 0.3537
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.5545 0.5545
Echinococcus granulosus lamin dm0 0.0027 0.3537 0.3551
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.9279 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0738 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) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4716 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) 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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