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

Hover on a compound node to display the structore

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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.