Detailed information for compound 1179540

Basic information

Technical information
  • TDR Targets ID: 1179540
  • Name: (E)-3-(4-tert-butylphenyl)-N-[(3-fluoro-4-met hanesulfonamidophenyl)methyl]prop-2-enamide
  • MW: 404.498 | Formula: C21H25FN2O3S
  • H donors: 2 H acceptors: 3 LogP: 3.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(/C=C/c1ccc(cc1)C(C)(C)C)NCc1ccc(c(c1)F)NS(=O)(=O)C
  • InChi: 1S/C21H25FN2O3S/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(25)23-14-16-7-11-19(18(22)13-16)24-28(4,26)27/h5-13,24H,14H2,1-4H3,(H,23,25)/b12-8+
  • InChiKey: OIGYNSAUCNCHPH-XYOKQWHBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-(4-tert-butylphenyl)-N-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]prop-2-enamide
  • (E)-3-(4-tert-butylphenyl)-N-(3-fluoro-4-methanesulfonamido-benzyl)acrylamide
  • (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methylsulfonylamino)phenyl]methyl]prop-2-enamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL 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
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0704 0.1036
Schistosoma mansoni hypothetical protein 0.0032 0.0704 0.0704
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1812 0.2665
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0704 0.0704
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0343 0.5
Leishmania major DNA polymerase kappa, putative 0.002 0.0343 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.1812 0.2665
Leishmania major DNA polymerase eta, putative 0.002 0.0343 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0343 0.0504
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0343 0.5
Giardia lamblia DINP protein human, muc B family 0.002 0.0343 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0343 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0343 0.0343
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3414 0.5022
Echinococcus multilocularis dna polymerase kappa 0.002 0.0343 0.0343
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0343 1
Brugia malayi hypothetical protein 0.0235 0.6798 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1114 0.1114
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0704 0.0704
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0343 0.0343
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0343 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0343 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0343 1
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0343 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0704 0.0704
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.2766 0.4069
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0343 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1188 0.1747
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1114 0.1638
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0343 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1114 0.1638
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0343 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0704 0.0704
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1114 0.1114
Echinococcus granulosus dna polymerase eta 0.002 0.0343 0.0343
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.2766 0.4069
Schistosoma mansoni hypothetical protein 0.0032 0.0704 0.0704
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0343 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.1188 0.1188
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0343 0.0504
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0343 0.0343
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1114 0.1114
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.2766 0.4069
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1114 0.1114
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.6798 0.6798
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1114 0.1114
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0343 0.0504
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0343 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Trypanosoma brucei unspecified product 0.002 0.0343 1
Schistosoma mansoni DNA polymerase eta 0.002 0.0343 0.0343
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1114 0.1114
Brugia malayi MH2 domain containing protein 0.0122 0.3414 0.5022
Schistosoma mansoni survival motor neuron protein 0.0048 0.1188 0.1188
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0343 0.0504
Loa Loa (eye worm) hypothetical protein 0.01 0.2766 0.4069
Schistosoma mansoni hypothetical protein 0.0032 0.0704 0.0704
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0343 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0343 0.5
Echinococcus multilocularis GPCR, family 2 0.0032 0.0704 0.0704
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1114 0.1114
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0704 0.1036
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.6798 0.6798
Onchocerca volvulus 0.0048 0.1188 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0343 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0343 0.0343
Echinococcus multilocularis dna polymerase eta 0.002 0.0343 0.0343
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0704 0.1036
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0343 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.6798 1
Schistosoma mansoni hypothetical protein 0.0069 0.1812 0.1812
Echinococcus granulosus GPCR family 2 0.0032 0.0704 0.0704
Echinococcus granulosus dna polymerase kappa 0.002 0.0343 0.0343
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0704 0.1036
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0704 0.0704
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0343 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3414 0.5022

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 490 nM Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake ChEMBL. 19398205

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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