Detailed information for compound 1430082

Basic information

Technical information
  • TDR Targets ID: 1430082
  • Name: N-[4-[[2-(2-methyl-4-pyrrolidin-1-ylsulfonylp henoxy)acetyl]amino]phenyl]acetamide
  • MW: 431.505 | Formula: C21H25N3O5S
  • H donors: 2 H acceptors: 4 LogP: 1.97 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1ccc(cc1C)S(=O)(=O)N1CCCC1
  • InChi: 1S/C21H25N3O5S/c1-15-13-19(30(27,28)24-11-3-4-12-24)9-10-20(15)29-14-21(26)23-18-7-5-17(6-8-18)22-16(2)25/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)(H,23,26)
  • InChiKey: MSIDSPNTTAXSPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[[2-(2-methyl-4-pyrrolidin-1-ylsulfonyl-phenoxy)acetyl]amino]phenyl]acetamide
  • N-[4-[[2-(2-methyl-4-1-pyrrolidinylsulfonylphenoxy)-1-oxoethyl]amino]phenyl]acetamide
  • N-[4-[2-(2-methyl-4-pyrrolidin-1-ylsulfonyl-phenoxy)ethanoylamino]phenyl]ethanamide
  • BAS 11325865

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 serine/threonine protein kinase 0.0234 0.26 0.4034
Trichomonas vaginalis AGC family protein kinase 0.0262 0.3033 0.0683
Trichomonas vaginalis AGC family protein kinase 0.0711 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0094 0.0426 0.0426
Schistosoma mansoni serine/threonine protein kinase 0.0234 0.26 0.4034
Loa Loa (eye worm) cytochrome P450 family protein 0.0094 0.0426 0.0426
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0234 0.26 0.4034
Entamoeba histolytica protein kinase, putative 0.0683 0.9567 0.9415
Brugia malayi Cytochrome P450 family protein 0.0094 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0234 0.26 0.26
Giardia lamblia Kinase, AGC PKA 0.0454 0.6013 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0482 0.6446 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0094 0.0426 1
Mycobacterium leprae putative cytochrome p450 0.0067 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0234 0.26 0.4034
Echinococcus granulosus serine/threonine protein kinase 0.0482 0.6446 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0067 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0067 0 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0449 0.5935 0.9207
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0234 0.26 0.4034
Schistosoma mansoni serine/threonine-protein kinase 0.0482 0.6446 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0234 0.26 0.26
Loa Loa (eye worm) cytochrome P450 family protein 0.0246 0.2782 0.2782
Trichomonas vaginalis AGC family protein kinase 0.0711 1 1
Loa Loa (eye worm) CYP4Cod1 0.0094 0.0426 0.0426
Echinococcus multilocularis serine:threonine protein kinase N2 0.0234 0.26 0.4034
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0067 0 0.5
Loa Loa (eye worm) AGC/NDR protein kinase 0.0234 0.26 0.26
Schistosoma mansoni serine/threonine protein kinase 0.0234 0.26 0.4034
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0067 0 0.5
Entamoeba histolytica protein kinase 2, putative 0.0454 0.6013 0.4613
Trypanosoma cruzi Protein kinase B 0.0482 0.6446 1
Trichomonas vaginalis AGC family protein kinase 0.0711 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0482 0.6446 0.5197
Trichomonas vaginalis AGC family protein kinase 0.0711 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0234 0.26 0.4034
Echinococcus multilocularis protein kinase c iota type 0.0234 0.26 0.4034
Schistosoma mansoni atypical protein kinase C 0.0234 0.26 0.4034
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0067 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0234 0.26 0.0105
Echinococcus granulosus Glutaredoxin protein 5 0.0449 0.5935 0.9207
Echinococcus multilocularis nervana 2 0.0449 0.5935 0.9207
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0067 0 0.5
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0683 0.9567 0.9567
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0454 0.6013 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0067 0 0.5
Brugia malayi Hr1 repeat family protein 0.0234 0.26 0.26
Brugia malayi Cytochrome P450 family protein 0.0246 0.2782 0.2782
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0234 0.26 0.26
Echinococcus granulosus serine:threonine protein kinase N2 0.0234 0.26 0.4034
Brugia malayi p70 ribosomal S6 kinase beta 0.0683 0.9567 0.9567
Brugia malayi protein kinase C II. 0.0234 0.26 0.26
Echinococcus granulosus Protein kinase C brain isozyme 0.0234 0.26 0.4034
Schistosoma mansoni serine/threonine protein kinase 0.0234 0.26 0.4034
Brugia malayi Protein kinase domain containing protein 0.0234 0.26 0.26
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0067 0 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0234 0.26 0.4034
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0067 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0711 1 1
Entamoeba histolytica protein kinase, putative 0.0711 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0067 0 0.5
Echinococcus multilocularis serine:threonine protein kinase 38 0.0234 0.26 0.4034
Echinococcus granulosus NDR protein kinase 0.0234 0.26 0.4034
Echinococcus multilocularis nervana 2 0.0449 0.5935 0.9207
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0234 0.26 0.4034
Echinococcus granulosus protein kinase C gamma type 0.0234 0.26 0.4034
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0067 0 0.5
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0234 0.26 0.4034
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0482 0.6446 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0454 0.6013 0.9329
Brugia malayi Protein kinase domain containing protein 0.0234 0.26 0.26
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0067 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0067 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0711 1 1
Echinococcus granulosus nervana 2 0.0449 0.5935 0.9207
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0234 0.26 0.4034
Echinococcus multilocularis rac serine:threonine kinase 0.0482 0.6446 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0234 0.26 0.26
Trichomonas vaginalis AGC family protein kinase 0.0234 0.26 0.0105
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0067 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0094 0.0426 0.0426
Trypanosoma cruzi cytochrome P450, putative 0.0094 0.0426 0.0661
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0067 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0067 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0094 0.0426 0.0426
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0067 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0067 0 0.5
Echinococcus multilocularis Glutaredoxin protein 5 0.0449 0.5935 0.9207
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0234 0.26 0.26
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0454 0.6013 0.5
Echinococcus multilocularis serine threonine protein kinase 0.0234 0.26 0.4034
Toxoplasma gondii AGC kinase 0.0683 0.9567 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0711 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0449 0.5935 0.9207
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0234 0.26 0.4034
Trichomonas vaginalis AGC family protein kinase 0.0711 1 1
Echinococcus granulosus nervana 2 0.0449 0.5935 0.9207
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0067 0 0.5
Schistosoma mansoni serine/threonine kinase 0.0234 0.26 0.4034
Schistosoma mansoni serine/threonine protein kinase 0.0234 0.26 0.4034
Echinococcus granulosus protein kinase c iota type 0.0234 0.26 0.4034
Echinococcus multilocularis serine:threonine protein kinase N2 0.0234 0.26 0.4034
Trichomonas vaginalis AGC family protein kinase 0.0234 0.26 0.0105
Leishmania major cytochrome p450-like protein 0.0094 0.0426 1
Entamoeba histolytica protein kinase, putative 0.0711 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0454 0.6013 0.9329
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0234 0.26 0.4034
Entamoeba histolytica PH domain containing protein kinase, putative 0.0482 0.6446 0.5197
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0234 0.26 0.26
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0067 0 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0454 0.6013 0.9329
Trypanosoma cruzi cytochrome P450, putative 0.0094 0.0426 0.0661
Loa Loa (eye worm) AGC/AKT protein kinase 0.0711 1 1
Echinococcus granulosus protein kinase c epsilon type 0.0234 0.26 0.4034
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0067 0 0.5
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0454 0.6013 0.9329

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0596 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) 11.6891 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) 100 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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