Detailed information for compound 1735599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 210.316 | Formula: C12H22N2O
  • H donors: 1 H acceptors: 1 LogP: 1.73 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)C)N[C@@H]1CCN2[C@H]1CCCC2
  • InChi: 1S/C12H22N2O/c1-9(2)12(15)13-10-6-8-14-7-4-3-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t10-,11+/m1/s1
  • InChiKey: YQMSHMLJUFBQKQ-MNOVXSKESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0517 1 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.009 0.1157 0.1157
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0517 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0517 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0517 1 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0099 0.1347 0.9555
Entamoeba histolytica hypothetical protein 0.0081 0.0977 0.6931
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0486 0.9359 0.9357
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.007 0.0746 0.0746
Trypanosoma brucei protein kinase, putative 0.0517 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0102 0.141 0.141
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0517 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0171 0.2843 0.2816
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0517 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.007 0.0746 0.0746
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0102 0.141 0.141
Giardia lamblia Kinase, CMGC MAPK 0.0517 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0517 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0102 0.141 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0081 0.0977 0.6931
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0102 0.141 0.141
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0192 0.3276 0.2798
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0517 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0486 0.9359 0.9359
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0517 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0102 0.141 0.141
Trichomonas vaginalis CMGC family protein kinase 0.0517 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0102 0.141 0.141
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0517 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0517 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0517 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0045 0.0231 0.1637
Schistosoma mansoni serine/threonine protein kinase 0.0517 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0517 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0517 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0102 0.141 0.141
Echinococcus granulosus c-Jun N-terminal kinases 0.0486 0.9359 0.9314
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0486 0.9359 0.9314
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0066 0.0663 0.0663
Echinococcus granulosus mitogen activated protein kinase 3 0.0517 1 1
Brugia malayi Stress-activated protein kinase jnk-1 0.0486 0.9359 0.9359
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0192 0.3276 0.2798
Trichomonas vaginalis CMGC family protein kinase 0.0517 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0663 0.0628
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0192 0.3276 0.3276

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [125I]alpha-bungarotoxin from human alpha2betagammadelta nAChR ChEMBL. 23461628
Ki (binding) Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK cells ChEMBL. 23461628
Ki (binding) = 29 uM Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR from rat hippocampus ChEMBL. 23461628
Ki (binding) = 100 uM Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex ChEMBL. 23461628

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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