Detailed information for compound 212075

Basic information

Technical information
  • TDR Targets ID: 212075
  • Name: N-[(E,2S,3R)-3-hydroxy-1-(pyridin-4-ylmethylc arbamoylamino)octadec-4-en-2-yl]-2,2-dimethyl propanamide
  • MW: 516.759 | Formula: C30H52N4O3
  • H donors: 4 H acceptors: 4 LogP: 7.19 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)C(C)(C)C)CNC(=O)NCc1ccncc1)O
  • InChi: 1S/C30H52N4O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(35)26(34-28(36)30(2,3)4)24-33-29(37)32-23-25-19-21-31-22-20-25/h17-22,26-27,35H,5-16,23-24H2,1-4H3,(H,34,36)(H2,32,33,37)/b18-17+/t26-,27+/m0/s1
  • InChiKey: QXMFWMCUUZHNTH-HXYYQIRISA-N  

Network

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Synonyms

  • N-[(E,1S,2R)-2-hydroxy-1-[(4-pyridylmethylcarbamoylamino)methyl]heptadec-3-enyl]-2,2-dimethyl-propanamide
  • N-[(E,1S,2R)-2-hydroxy-1-[[[oxo-(4-pyridylmethylamino)methyl]amino]methyl]heptadec-3-enyl]-2,2-dimethylpropanamide
  • N-[(E,2S,3R)-3-hydroxy-1-(pyridin-4-ylmethylcarbamoylamino)octadec-4-en-2-yl]-2,2-dimethyl-propanamide
  • N-[(E,1S,2R)-2-hydroxy-1-[(4-pyridylmethylcarbamoylamino)methyl]heptadec-3-enyl]-2,2-dimethyl-propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neutral sphingomyelinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Putative neutral sphingomyelinase Get druggable targets OG5_130232 All targets in OG5_130232
Schistosoma japonicum expressed protein Get druggable targets OG5_130232 All targets in OG5_130232
Candida albicans potential endonuclease/phosphatase similar to S. cerevisiae ISC1 (YER019W) phospholipase C/sphingomyelinase Get druggable targets OG5_130232 All targets in OG5_130232
Schistosoma mansoni neutral sphingomyelinase Get druggable targets OG5_130232 All targets in OG5_130232
Echinococcus granulosus hypothetical protein Get druggable targets OG5_130232 All targets in OG5_130232
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_130232 All targets in OG5_130232
Echinococcus granulosus neutral sphingomyelinase Get druggable targets OG5_130232 All targets in OG5_130232
Candida albicans potential endonuclease/phosphatase similar to S. cerevisiae ISC1 (YER019W) phospholipase C/sphingomyelinase Get druggable targets OG5_130232 All targets in OG5_130232
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_130232 All targets in OG5_130232
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein Get druggable targets OG5_130232 All targets in OG5_130232
Echinococcus multilocularis neutral sphingomyelinase Get druggable targets OG5_130232 All targets in OG5_130232
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130232 All targets in OG5_130232
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_130232 All targets in OG5_130232
Schistosoma japonicum ko:K01117 sphingomyelin phosphodiesterase [EC3.1.4.12], putative Get druggable targets OG5_130232 All targets in OG5_130232

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 neutral sphingomyelinase 0.0144 0.3238 0.2947
Echinococcus multilocularis conserved hypothetical protein 0.0139 0.3092 0.2795
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.0412 0.1067
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0163 0.3861 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0055 0.0412 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0163 0.3861 0.3597
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0055 0.0412 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0163 0.3861 0.3597
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0055 0.0412 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0356 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0055 0.0412 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0163 0.3861 1
Echinococcus multilocularis neutral sphingomyelinase 0.0144 0.3238 0.2947
Echinococcus granulosus hypothetical protein 0.0139 0.3092 0.2795
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0163 0.3861 0.3597
Echinococcus multilocularis expressed conserved protein 0.0139 0.3092 0.2795
Brugia malayi prolyl oligopeptidase family protein 0.0163 0.3861 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0356 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0055 0.0412 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.3238 0.8386
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0144 0.3238 0.8386
Echinococcus granulosus expressed conserved protein 0.0139 0.3092 0.2795
Schistosoma mansoni neutral sphingomyelinase 0.0144 0.3238 0.2947
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0055 0.0412 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 uM Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes ChEMBL. 14552757
IC50 (binding) = 2.9 uM Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes ChEMBL. 14552757

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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