Detailed information for compound 1343779

Basic information

Technical information
  • TDR Targets ID: 1343779
  • Name: 1-(3-methylphenyl)-N-(4-morpholin-4-ylsulfony lphenyl)-5-oxopyrrolidine-3-carboxamide
  • MW: 443.516 | Formula: C22H25N3O5S
  • H donors: 1 H acceptors: 4 LogP: 0.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)C)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C22H25N3O5S/c1-16-3-2-4-19(13-16)25-15-17(14-21(25)26)22(27)23-18-5-7-20(8-6-18)31(28,29)24-9-11-30-12-10-24/h2-8,13,17H,9-12,14-15H2,1H3,(H,23,27)
  • InChiKey: WOOFGQGFTALBIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3-methylphenyl)-N-(4-morpholinosulfonylphenyl)-5-oxo-pyrrolidine-3-carboxamide
  • 1-(3-methylphenyl)-N-(4-morpholinosulfonylphenyl)-5-oxo-3-pyrrolidinecarboxamide
  • 5-keto-1-(3-methylphenyl)-N-(4-morpholinosulfonylphenyl)pyrrolidine-3-carboxamide
  • 1-(3-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-pyrrolidine-3-carboxamide
  • BAS 11811880
  • STK241643
  • MLS000716761
  • SMR000278278

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
Schistosoma mansoni protein phosphatase 2C 0.007 0.725 0.725
Echinococcus multilocularis protein phosphatase 1b 0.008 1 1
Echinococcus granulosus protein phosphatase 1b 0.007 0.725 0.725
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis protein phosphatase 1b 0.007 0.725 0.725
Schistosoma mansoni protein phosphatase 2C 0.008 1 1
Schistosoma mansoni protein phosphatase 2C 0.007 0.725 0.725
Loa Loa (eye worm) protein phosphatase 2C containing protein 0.008 1 0.5
Echinococcus granulosus protein phosphatase 1b 0.008 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0026 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) 2.3109 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 44.6684 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) = 44.6684 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

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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