Detailed information for compound 1561276

Basic information

Technical information
  • TDR Targets ID: 1561276
  • Name: 2-[(4-methoxyphenyl)-methylsulfonylamino]-N-m ethyl-N-(phenylmethyl)propanamide
  • MW: 376.47 | Formula: C19H24N2O4S
  • H donors: 0 H acceptors: 3 LogP: 2.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N(S(=O)(=O)C)C(C(=O)N(Cc1ccccc1)C)C
  • InChi: 1S/C19H24N2O4S/c1-15(19(22)20(2)14-16-8-6-5-7-9-16)21(26(4,23)24)17-10-12-18(25-3)13-11-17/h5-13,15H,14H2,1-4H3
  • InChiKey: LFLAWKQVSFSRQS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-methoxyphenyl)-methylsulfonyl-amino]-N-methyl-N-(phenylmethyl)propanamide
  • N-(benzyl)-2-[mesyl-(4-methoxyphenyl)amino]-N-methyl-propionamide
  • BAS 02209167
  • N-Benzyl-2-[methanesulfonyl-(4-methoxy-phenyl)-amino]-N-methyl-propionamide
  • Oprea1_740077
  • Oprea1_842516
  • AG-690/15441210
  • MLS001209952
  • SMR000517518

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0014 0.2583 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide acyltransferase E2 component 0.0014 0.2583 1
Brugia malayi serpin 0.002 0.4132 0.3756
Schistosoma mansoni serine protease inhibitors serpins 0.002 0.4132 0.3859
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0012 0.1982 0.1469
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Echinococcus multilocularis serine protease inhibitor 0.002 0.4132 0.3756
Echinococcus granulosus serine protease inhibitor 0.002 0.4132 0.3756
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0012 0.1982 0.1469
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Schistosoma mansoni serine protease inhibitors serpins 0.002 0.4132 0.3859
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Brugia malayi dihydrolipoamide succinyltransferase 0.0008 0.111 0.0541
Echinococcus multilocularis serine protease inhibitor 0.002 0.4132 0.3756
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0012 0.1982 1
Onchocerca volvulus 0.002 0.4132 1
Loa Loa (eye worm) serpin protein 6 0.002 0.4132 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Echinococcus granulosus plasminogen activator inhibitor 2 0.002 0.4132 0.3756
Brugia malayi serpin 0.002 0.4132 0.3756
Brugia malayi serpin precursor 0.002 0.4132 0.3756
Brugia malayi hypothetical protein 0.002 0.4132 0.3756
Brugia malayi hypothetical protein 0.002 0.4132 0.3756
Loa Loa (eye worm) serpin 0.002 0.4132 1
Giardia lamblia Serpin 1 0.002 0.4132 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0012 0.1982 0.1469
Echinococcus multilocularis Estrogen regulated protein EP45 0.002 0.4132 0.3756
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Echinococcus granulosus serine protease inhibitor 0.002 0.4132 0.3756
Schistosoma mansoni serpin 0.002 0.4132 0.3859
Brugia malayi serpin (BmSERPIN) 0.002 0.4132 0.3756
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0014 0.2583 1
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Echinococcus multilocularis Estrogen regulated protein EP45 0.002 0.4132 0.3756
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Brugia malayi Serpin protein 6 0.002 0.4132 0.3756
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0012 0.1982 1
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0012 0.1982 1
Onchocerca volvulus 0.002 0.4132 1
Brugia malayi BmSERPIN 0.002 0.4132 0.3756
Loa Loa (eye worm) hypothetical protein 0.0012 0.1982 0.2886
Schistosoma mansoni serpin 0.002 0.4132 0.3859
Mycobacterium leprae Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB 0.0014 0.2583 0.5
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0012 0.1982 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0006 0.0601 0.0164
Schistosoma mansoni serine protease inhibitors serpins 0.002 0.4132 0.3859
Schistosoma mansoni hypothetical protein 0.0043 1 1
Toxoplasma gondii protease inhibitor PI1 0.002 0.4132 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Onchocerca volvulus 0.002 0.4132 1
Toxoplasma gondii serpin (serine proteinase inhibitor) superfamily protein 0.002 0.4132 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0012 0.1982 0.1609
Loa Loa (eye worm) serpin 0.002 0.4132 1
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0012 0.1982 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Brugia malayi serpin 0.002 0.4132 0.3756
Chlamydia trachomatis dihydrolipoamide succinyltransferase 0.0012 0.1982 1
Schistosoma mansoni serine protease inhibitors serpins 0.002 0.4132 0.3859
Echinococcus granulosus Estrogen regulated protein EP45 0.002 0.4132 0.3756
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Onchocerca volvulus 0.002 0.4132 1
Schistosoma mansoni serine protease inhibitors serpins 0.002 0.4132 0.3859
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.0012 0.1982 1
Loa Loa (eye worm) serpin 0.002 0.4132 1
Brugia malayi serpin 0.002 0.4132 0.3756
Brugia malayi serpin 0.002 0.4132 0.3756
Loa Loa (eye worm) hypothetical protein 0.002 0.4132 1
Brugia malayi serpin 0.002 0.4132 0.3756
Echinococcus granulosus Estrogen regulated protein EP45 0.002 0.4132 0.3756
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0012 0.1982 0.3911
Brugia malayi BmSERPIN, truncated 0.002 0.4132 0.3756
Echinococcus granulosus serine protease inhibitor 0.002 0.4132 0.3756
Loa Loa (eye worm) serpin 0.002 0.4132 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Onchocerca volvulus 0.002 0.4132 1
Onchocerca volvulus 0.002 0.4132 1
Brugia malayi serpin (BmSERPIN) 0.002 0.4132 0.3756
Schistosoma mansoni serine protease inhibitors serpins 0.002 0.4132 0.3859

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6109 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) 18.526 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

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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