Detailed information for compound 1953895

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.38 | Formula: C17H20N6O
  • H donors: 1 H acceptors: 4 LogP: 1.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCC(=O)N1CCCC21CCCN(C2)c1ncnc2c1cc[nH]2
  • InChi: 1S/C17H20N6O/c18-7-3-14(24)23-10-2-6-17(23)5-1-9-22(11-17)16-13-4-8-19-15(13)20-12-21-16/h4,8,12H,1-3,5-6,9-11H2,(H,19,20,21)
  • InChiKey: OTLJPDNWNUSUFF-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 Janus kinase 2 Starlite/ChEMBL No references
Homo sapiens Janus kinase 3 Starlite/ChEMBL No references

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
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0041 0.0829 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0172 0.7188 0.7188
Echinococcus granulosus nmda type glutamate receptor 0.018 0.7592 0.7592
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0041 0.0829 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0041 0.0829 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.018 0.7592 0.7592
Chlamydia trachomatis glutamine binding protein 0.0041 0.0829 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0172 0.7188 0.7188
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0058 0.1618 0.1618
Schistosoma mansoni glutamate receptor NMDA 0.0196 0.8382 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0041 0.0829 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0229 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0041 0.0829 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.7 nM BindingDB_Patents: Inhibition Assay. In the kinase reactions, fused proteins (6His tag-fused hJAK2 kinase domain (aa808-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used. ChEMBL. No reference
IC50 (binding) = 4.7 nM BindingDB_Patents: Inhibition Assay. In the kinase reactions, fused proteins (6His tag-fused hJAK2 kinase domain (aa808-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used. ChEMBL. No reference
IC50 (binding) = 5.8 nM BindingDB_Patents: Inhibition Assay. In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used. ChEMBL. No reference
IC50 (binding) = 5.8 nM BindingDB_Patents: Inhibition Assay. In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used. ChEMBL. No reference
IC50 (binding) = 14 nM BindingDB_Patents: Inhibition Assay. In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used. ChEMBL. No reference
IC50 (binding) = 14 nM BindingDB_Patents: Inhibition Assay. In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used. ChEMBL. No reference

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

No literature references available for this target.

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