Detailed information for compound 289471

Basic information

Technical information
  • TDR Targets ID: 289471
  • Name: N-[4-(acetylsulfamoyl)phenyl]-2-(5-pyridin-1- ium-1-ylpentanoylamino)benzamide bromide
  • MW: 575.475 | Formula: C25H27BrN4O5S
  • H donors: 3 H acceptors: 5 LogP: 3.54 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C)CCCC[n+]1ccccc1.[Br-]
  • InChi: 1S/C25H26N4O5S.BrH/c1-19(30)28-35(33,34)21-14-12-20(13-15-21)26-25(32)22-9-3-4-10-23(22)27-24(31)11-5-8-18-29-16-6-2-7-17-29;/h2-4,6-7,9-10,12-17H,5,8,11,18H2,1H3,(H2-,26,27,28,30,31,32);1H
  • InChiKey: HAUVTNAKONJGAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(acetylsulfamoyl)phenyl]-2-[[1-oxo-5-(1-pyridin-1-iumyl)pentyl]amino]benzamide bromide
  • N-[4-(ethanoylsulfamoyl)phenyl]-2-(5-pyridin-1-ium-1-ylpentanoylamino)benzamide bromide
  • N-[2-(N-{4-[(Acetylamino)sulfonyl]phenyl}carbamoyl)phenyl]-5-pyridylpentanamide, bromide
  • AIDS-071889
  • AIDS071889

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0249 0.03 0.03
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0249 0.03 0.03
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1607 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0495 0.206 0.206
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0249 0.03 0.03
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0249 0.03 0.03
Echinococcus granulosus vesicular acetylcholine transporter 0.1409 0.8588 0.8588
Echinococcus granulosus glutamate receptor 2 0.0249 0.03 0.03
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0495 0.206 0.206
Schistosoma mansoni vesicular acetylcholine transporter 0.1409 0.8588 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.1409 0.8588 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.1409 0.8588 0.8588
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1409 0.8588 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0495 0.206 0.2272
Schistosoma mansoni glutamate receptor NMDA 0.0325 0.0848 0.0837
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0249 0.03 0.03
Echinococcus multilocularis glutamate receptor 2 0.0249 0.03 0.03
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0249 0.03 0.03
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1409 0.8588 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0249 0.03 0.03
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0249 0.03 0.03
Echinococcus multilocularis glutamate receptor 2 0.0226 0.0141 0.0141

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2.6 RFU min-1 Nucleocapsid p7 protein (NCp7) zinc finger domain reactivity was measured by Trp37 fluorescence assay expressed as the average decrease in relative fluorescence units over 30 min ChEMBL. 9888834
IC50 (functional) > 316 uM Antiviral activity against HIV-1 infected CEM-SS cells was determined in XTT cytoprotection assay ChEMBL. 9888834

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

1 literature reference was collected for this gene.

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