Detailed information for compound 1776191

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 241.373 | Formula: C13H27N3O
  • H donors: 1 H acceptors: 1 LogP: 1.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(C(=O)CN1CCNCC1)CCC
  • InChi: 1S/C13H27N3O/c1-3-5-9-16(8-4-2)13(17)12-15-10-6-14-7-11-15/h14H,3-12H2,1-2H3
  • InChiKey: MNZQITKTLFJANO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
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
Loa Loa (eye worm) TK/ABL protein kinase 0.0547 1 1
Schistosoma mansoni tyrosine kinase 0.0547 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0547 1 1
Brugia malayi SRC-1 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0547 1 1
Brugia malayi Protein kinase domain containing protein 0.0547 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0547 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.6792 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.6792 0.5352
Onchocerca volvulus 0.0547 1 1
Brugia malayi Protein kinase domain containing protein 0.0547 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0547 1 1
Loa Loa (eye worm) TK protein kinase 0.0547 1 1
Schistosoma mansoni tyrosine kinase 0.0547 1 1
Echinococcus granulosus c src tyrosine kinase 0.0547 1 1
Brugia malayi hypothetical protein 0.0547 1 1
Echinococcus granulosus tyrosine kinase 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.6792 0.6792
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Echinococcus granulosus tyrosine protein kinase ABL1 0.0547 1 1
Loa Loa (eye worm) SRC-1 0.0547 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0326 0.3097 0.3097
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0547 1 1
Brugia malayi Protein kinase domain containing protein 0.0547 1 1
Schistosoma mansoni tyrosine kinase 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Echinococcus multilocularis tyrosine protein kinase shark 0.0547 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0326 0.3097 0.3097
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0547 1 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0326 0.3097 0.3097
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0547 1 1
Brugia malayi Protein kinase domain containing protein 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Schistosoma mansoni tyrosine kinase 0.0547 1 1
Echinococcus multilocularis c src tyrosine kinase 0.0547 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0547 1 1
Echinococcus granulosus tyrosine protein kinase shark 0.0547 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.6792 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0547 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0547 1 1
Onchocerca volvulus 0.0547 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0547 1 1
Brugia malayi protein-tyrosine kinase 0.0547 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Onchocerca volvulus 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0547 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0547 1 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0326 0.3097 0.3097
Echinococcus granulosus tyrosine protein kinase Fyn 0.0547 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Echinococcus granulosus tyrosine protein kinase Src42A 0.0547 1 1
Brugia malayi SH2 domain containing protein 0.0547 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0547 1 1
Loa Loa (eye worm) SH2 domain-containing protein 0.0326 0.3097 0.3097
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) hypothetical protein 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0547 1 1
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0326 0.3097 0.3097
Schistosoma mansoni tyrosine kinase 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0547 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0547 1 1
Echinococcus multilocularis tyrosine kinase 0.0547 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0547 1 1
Echinococcus granulosus tyrosine kinase 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Echinococcus granulosus tyrosine protein kinase Srms 0.0547 1 1
Onchocerca volvulus 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0547 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Schistosoma mansoni tyrosine kinase 0.0547 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Brugia malayi SH2 domain containing protein 0.0547 1 1
Onchocerca volvulus 0.0547 1 1
Loa Loa (eye worm) SH2 domain-containing protein 0.0326 0.3097 0.3097
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.6792 0.5
Loa Loa (eye worm) SH2 domain-containing protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) TK/FER protein kinase 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Echinococcus multilocularis tyrosine protein kinase Srms 0.0547 1 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0547 1 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0547 1 1
Onchocerca volvulus 0.0547 1 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0326 0.3097 0.3097
Loa Loa (eye worm) STAT protein 0.0326 0.3097 0.3097

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16.3 uM Binding affinity to sigma1 receptor (unknown origin) by radioligand displacement assay ChEMBL. 23601816

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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