Detailed information for compound 1586329

Basic information

Technical information
  • TDR Targets ID: 1586329
  • Name: (E)-N-tert-butyl-3-(4-methoxy-3-morpholin-4-y lsulfonylphenyl)prop-2-enamide
  • MW: 382.474 | Formula: C18H26N2O5S
  • H donors: 1 H acceptors: 3 LogP: 1.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)/C=C/C(=O)NC(C)(C)C
  • InChi: 1S/C18H26N2O5S/c1-18(2,3)19-17(21)8-6-14-5-7-15(24-4)16(13-14)26(22,23)20-9-11-25-12-10-20/h5-8,13H,9-12H2,1-4H3,(H,19,21)/b8-6+
  • InChiKey: OXEVZRWHHSFANI-SOFGYWHQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-N-tert-butyl-3-(4-methoxy-3-morpholinosulfonyl-phenyl)prop-2-enamide
  • (E)-N-tert-butyl-3-(4-methoxy-3-morpholinosulfonylphenyl)prop-2-enamide
  • (E)-N-tert-butyl-3-(4-methoxy-3-morpholinosulfonyl-phenyl)acrylamide
  • (E)-N-tert-butyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)prop-2-enamide
  • T5733207
  • MLS000394157
  • SMR000247742
  • ZINC03552416

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0022 0.0438 0.0438
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0022 0.0438 0.0438
Echinococcus granulosus Proteasome subunit alpha beta 0.0022 0.0438 0.0438
Brugia malayi proteasome subunit alpha type 3 0.0022 0.0438 0.0438
Echinococcus granulosus proteasome subunit alpha type 2 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0022 0.0438 0.0438
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0022 0.0438 0.0438
Loa Loa (eye worm) proteasome subunit beta type 2 0.0022 0.0438 0.0438
Echinococcus granulosus Proteasome subunit alpha type 7 0.0022 0.0438 0.0438
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0022 0.0438 0.0438
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0298 1 1
Echinococcus granulosus proteasome subunit beta t family 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0022 0.0438 0.0438
Plasmodium vivax proteasome subunit beta type-5, putative 0.0298 1 1
Loa Loa (eye worm) proteasome subunit beta type 3 0.0022 0.0438 0.0438
Leishmania major proteasome beta 5 subunit, putative 0.0298 1 1
Brugia malayi Proteasome subunit alpha type 1 0.0022 0.0438 0.0438
Echinococcus granulosus subfamily T1A non peptidase ue 0.0022 0.0438 0.0438
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0022 0.0438 0.0438
Brugia malayi Proteasome A-type and B-type family protein 0.0022 0.0438 0.0438
Brugia malayi proteasome subunit beta type 1 0.0022 0.0438 0.0438
Plasmodium falciparum proteasome subunit beta type-5 0.0298 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0022 0.0438 0.0438
Brugia malayi MH2 domain containing protein 0.0144 0.4665 0.4665
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0022 0.0438 0.0438
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0022 0.0438 0.0438
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0022 0.0438 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0022 0.0438 0.0438
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4665 0.4665
Echinococcus granulosus proteasome subunit alpha type 6 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0022 0.0438 0.0438
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0022 0.0438 0.0438
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0022 0.0438 0.0438
Toxoplasma gondii proteasome subunit beta type, putative 0.0298 1 1
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0022 0.0438 0.0438
Echinococcus granulosus proteasome subunit beta type 6 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0022 0.0438 0.0438
Onchocerca volvulus Notchless protein homolog 0.0022 0.0438 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0298 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0298 1 1
Echinococcus granulosus proteasome prosome macropain 0.0298 1 1
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0022 0.0438 0.0438
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0022 0.0438 0.0438
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0022 0.0438 0.0438
Brugia malayi proteasome subunit alpha type 4 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0298 1 1
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0022 0.0438 0.0438
Echinococcus granulosus proteasome subunit beta type 7 0.0022 0.0438 0.0438
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0298 1 1
Brugia malayi 20S proteasome alpha5 subunit 0.0022 0.0438 0.0438
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0298 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0298 1 1
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0022 0.0438 0.0438
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome subunit beta type 6 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome subunit beta type 7 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome subunit alpha type 6 0.0022 0.0438 0.0438
Loa Loa (eye worm) proteasome subunit beta type 1 0.0022 0.0438 0.0438
Brugia malayi Proteasome subunit alpha type 7-1 0.0022 0.0438 0.0438
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0022 0.0438 0.0438
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome (prosome, macropain) 0.0298 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0298 1 1
Brugia malayi proteasome subunit alpha type 6 0.0022 0.0438 0.0438
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0022 0.0438 0.0438
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0022 0.0438 0.0438
Mycobacterium ulcerans proteasome PrcB 0.0298 1 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0022 0.0438 0.0438
Brugia malayi proteasome subunit beta type 2 0.0022 0.0438 0.0438
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0298 1 1
Loa Loa (eye worm) PAS-3 protein 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0022 0.0438 0.0438
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0022 0.0438 0.0438
Brugia malayi Proteasome A-type and B-type family protein 0.0022 0.0438 0.0438
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4665 0.4665
Brugia malayi Proteasome A-type and B-type family protein 0.0022 0.0438 0.0438
Brugia malayi proteasome subunit alpha type 2 0.0022 0.0438 0.0438
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0298 1 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0022 0.0438 0.0438
Brugia malayi proteasome subunit alpha type 1 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0022 0.0438 0.0438
Brugia malayi proteasome subunit beta type 3 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0022 0.0438 0.0438
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0022 0.0438 0.0438
Echinococcus multilocularis proteasome subunit alpha type 2 0.0022 0.0438 0.0438
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0022 0.0438 0.0438

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9093 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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