Detailed information for compound 451421

Basic information

Technical information
  • TDR Targets ID: 451421
  • Name: N'-(3-aminopropyl)-N-[3-[3-[[(Z)-2-tetradecyl octadec-2-enyl]amino]propylamino]propyl]butan e-1,4-diamine
  • MW: 706.269 | Formula: C45H95N5
  • H donors: 5 H acceptors: 0 LogP: 15.26 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCC/C(=C/CCCCCCCCCCCCCCC)/CNCCCNCCCNCCCCNCCCN
  • InChi: 1S/C45H95N5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35-45(34-27-25-23-21-19-16-14-12-10-8-6-4-2)44-50-43-33-42-49-41-32-40-48-38-30-29-37-47-39-31-36-46/h35,47-50H,3-34,36-44,46H2,1-2H3/b45-35-
  • InChiKey: NZOIUPUVXIHZOM-VKWCIQKDSA-N  

Network

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Synonyms

  • N'-(3-azanylpropyl)-N-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine
  • 3-aminopropyl-[4-[3-[3-[[(Z)-2-myristyloctadec-2-enyl]amino]propylamino]propylamino]butyl]amine

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
Schistosoma mansoni thyroid hormone receptor 0.0753 0.1523 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.1283 0.9282 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0648 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0753 0.1523 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0753 0.1523 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Inhibition of LPS-induced plasma TNFalpha level in sc dosed mouse pretreated 1 hr before LPS chalenge by CBA assay ChEMBL. 17583517
Activity (functional) Inhibition of LPS-induced plasma IL6 level in sc dosed mouse pretreated 1 hr before LPS challenge by CBA assay ChEMBL. 17583517
Activity (binding) Inhibition of p38MAPK phosphorylation in TNFalpha-induced human whole blood neutrophils ChEMBL. 17583517
Activity (binding) Inhibition of p38MAPK phosphorylation in LPS-induced human whole blood neutrophils ChEMBL. 17583517
Activity (ADMET) Toxicity in mouse at 40 mg/kg, sc after 5 days ChEMBL. 17583517
Activity (functional) Prevention of LPS-induced lethality in D-galactosamine-primed CF1 mouse model of lethal endotoxic shock at 8 mg/kg, sc administered concurrently to LPS administration ChEMBL. 17583517
Activity (functional) Prevention of LPS-induced lethality in D-galactosamine-primed CF1 mouse model of lethal endotoxic shock ChEMBL. 17583517
Activity (functional) Inhibition of LPS-induced plasma MCP1 level in sc dosed mouse pretreated 1 hr before LPS chalenge by CBA assay ChEMBL. 17583517
Activity (binding) Inhibition of TNFalpha induced p38MAPK phosphorylation in human whole blood netrophils ChEMBL. 17583517
Activity (functional) Prevention of TNFalpha induced lethality in CF1 mouse ChEMBL. 17583517
Activity (binding) 0 Inhibition of p38MAPK phosphorylation in LPS-induced human whole blood neutrophils ChEMBL. 17583517
Activity (binding) 0 Inhibition of TNFalpha induced p38MAPK phosphorylation in human whole blood netrophils ChEMBL. 17583517
Activity (functional) 0 Prevention of LPS-induced lethality in D-galactosamine-primed CF1 mouse model of lethal endotoxic shock at 8 mg/kg, sc administered concurrently to LPS administration ChEMBL. 17583517
Activity (functional) 0 Inhibition of LPS-induced plasma IL6 level in sc dosed mouse pretreated 1 hr before LPS challenge by CBA assay ChEMBL. 17583517
Activity (functional) 0 Prevention of LPS-induced lethality in D-galactosamine-primed CF1 mouse model of lethal endotoxic shock ChEMBL. 17583517
Activity (functional) 0 Inhibition of LPS-induced plasma TNFalpha level in sc dosed mouse pretreated 1 hr before LPS chalenge by CBA assay ChEMBL. 17583517
Activity (functional) 0 Inhibition of LPS-induced plasma MCP1 level in sc dosed mouse pretreated 1 hr before LPS chalenge by CBA assay ChEMBL. 17583517
Activity (functional) 0 Prevention of TNFalpha induced lethality in CF1 mouse ChEMBL. 17583517
Activity (ADMET) 0 Toxicity in mouse at 40 mg/kg, sc after 5 days ChEMBL. 17583517
Activity (binding) 0 Inhibition of p38MAPK phosphorylation in TNFalpha-induced human whole blood neutrophils ChEMBL. 17583517
ED50 (binding) = 3.14 uM Binding affinity to LPS by BODIPY-TR-cadaverine displacement assay ChEMBL. 17583517
IC50 (functional) = 2.22 uM Inhibition of nitric oxide production in LPS-stimulated mouse J774A.1 cells ChEMBL. 17583517
IC50 (functional) = 2.22 uM Inhibition of nitric oxide production in LPS-stimulated mouse J774A.1 cells ChEMBL. 17583517
IC50 (functional) = 2.9 uM Inhibition of LPS-induced NFkappaB induction in HEK293 cells cotransfected with TLR4, CD14 and MD2 ChEMBL. 17583517
IC50 (functional) = 2.9 uM Inhibition of LPS-induced NFkappaB induction in HEK293 cells cotransfected with TLR4, CD14 and MD2 ChEMBL. 17583517
IC50 (functional) = 3.08 uM Inhibition of LPS-induced IL8 production in human whole blood ChEMBL. 17583517
IC50 (functional) = 3.08 uM Inhibition of LPS-induced IL8 production in human whole blood ChEMBL. 17583517
IC50 (functional) = 3.85 uM Inhibition of LPS-induced TNFalpha production in human whole blood ChEMBL. 17583517
IC50 (functional) = 3.85 uM Inhibition of LPS-induced TNFalpha production in human whole blood ChEMBL. 17583517
IC50 (functional) = 4 uM Inhibition of LPS-induced IL6 production in human whole blood ChEMBL. 17583517
IC50 (functional) = 4 uM Inhibition of LPS-induced IL6 production in human whole blood ChEMBL. 17583517

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17583517
Homo sapiens ChEMBL23 17583517

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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