Detailed information for compound 412941

Basic information

Technical information
  • TDR Targets ID: 412941
  • Name: N-[3-[4-(3-aminopropoxy)butoxy]propyl]hexadec ane-1-sulfonamide
  • MW: 492.799 | Formula: C26H56N2O4S
  • H donors: 2 H acceptors: 2 LogP: 7.27 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)NCCCOCCCCOCCCN
  • InChi: 1S/C26H56N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-33(29,30)28-21-19-25-32-23-16-15-22-31-24-18-20-27/h28H,2-27H2,1H3
  • InChiKey: ODVSHYHILDWTAK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-[4-(3-aminopropoxy)butoxy]propyl]-1-hexadecanesulfonamide
  • N-[3-[4-(3-azanylpropoxy)butoxy]propyl]hexadecane-1-sulfonamide

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
Brugia malayi hypothetical protein 0.0093 0.4993 0.4993
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.008 0.4215 0.4215
Entamoeba histolytica hypothetical protein 0.0027 0.119 0.5
Onchocerca volvulus Huntingtin homolog 0.0093 0.4993 0.662
Loa Loa (eye worm) hypothetical protein 0.008 0.4215 0.4215
Loa Loa (eye worm) hypothetical protein 0.008 0.4215 0.4215
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0037 0.1729 0.1729
Entamoeba histolytica hypothetical protein 0.0027 0.119 0.5
Loa Loa (eye worm) hypothetical protein 0.0093 0.4993 0.4993
Schistosoma mansoni survival motor neuron protein 0.0037 0.1729 1
Echinococcus granulosus survival motor neuron protein 1 0.018 1 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0138 0.7542 1
Brugia malayi N-terminal motif family protein 0.0138 0.7542 0.7542
Loa Loa (eye worm) hypothetical protein 0.008 0.4215 0.4215
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.018 1 1
Schistosoma mansoni hypothetical protein 0.0027 0.119 0.6885
Entamoeba histolytica hypothetical protein 0.0027 0.119 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0027 0.119 0.6885
Brugia malayi hypothetical protein 0.0027 0.119 0.119
Onchocerca volvulus 0.0037 0.1729 0.2292
Loa Loa (eye worm) hypothetical protein 0.0138 0.7542 0.7542
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0027 0.119 0.119
Loa Loa (eye worm) hypothetical protein 0.0093 0.4993 0.4993
Toxoplasma gondii hypothetical protein 0.008 0.4215 1
Onchocerca volvulus Huntingtin homolog 0.0093 0.4993 0.662
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0027 0.119 0.119
Entamoeba histolytica hypothetical protein 0.0027 0.119 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.1729 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) > 5000 uM Binding affinity to lipid A moiety of LPS in gram negative bacteria by fluorescent-based displacement assay ChEMBL. 17256835
IC50 (functional) = 22.4 uM Inhibition of LPS-induced NFkappaB production in HEK293 cells ChEMBL. 17256835
IC50 (functional) = 22.4 uM Inhibition of LPS-induced NFkappaB production in HEK293 cells ChEMBL. 17256835
IC50 (functional) = 30.9 uM Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by automated Griess assay ChEMBL. 17256835

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.