Detailed information for compound 43636

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.514 | Formula: C22H30N6
  • H donors: 2 H acceptors: 2 LogP: 3.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCNc1nc(cc2c1cccn2)c1ccc(cc1)N(CCN(C)C)C
  • InChi: 1S/C22H30N6/c1-27(2)14-15-28(3)18-9-7-17(8-10-18)20-16-21-19(6-4-12-24-21)22(26-20)25-13-5-11-23/h4,6-10,12,16H,5,11,13-15,23H2,1-3H3,(H,25,26)
  • InChiKey: DNGKMUXMYOLWEI-UHFFFAOYSA-N  

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 spleen tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855

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
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0152 0.483 0.8343
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0171 0.5716 1
Entamoeba histolytica adenosine deaminase, putative 0.0171 0.5716 1
Schistosoma mansoni adenosylhomocysteinase 0.0094 0.2147 0.1843
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0152 0.483 0.8343
Echinococcus multilocularis adenosine deaminase 0.0171 0.5716 0.555
Schistosoma mansoni adenosylhomocysteinase 0.0152 0.483 0.4631
Plasmodium vivax adenosine deaminase, putative 0.0171 0.5716 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0171 0.5716 1
Plasmodium falciparum adenosine deaminase 0.0171 0.5716 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0152 0.483 0.8451
Loa Loa (eye worm) hypothetical protein 0.0116 0.3134 0.5169
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0152 0.483 1
Schistosoma mansoni adenosine deaminase-related 0.0171 0.5716 0.555
Entamoeba histolytica adenosylhomocysteinase, putative 0.0152 0.483 0.8343
Trichomonas vaginalis adenosine deaminase, putative 0.0171 0.5716 1
Brugia malayi Adenosine/AMP deaminase family protein 0.0171 0.5716 1
Treponema pallidum adenosine deaminase 0.0171 0.5716 0.5
Schistosoma mansoni tyrosine kinase 0.0264 1 1
Schistosoma mansoni tyrosine kinase 0.0258 0.972 0.9709
Loa Loa (eye worm) hypothetical protein 0.0171 0.5716 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0152 0.483 1
Loa Loa (eye worm) adenosylhomocysteinase 0.0152 0.483 0.8343
Schistosoma mansoni adenosylhomocysteinase 0.0094 0.2147 0.1843
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0152 0.483 1
Schistosoma mansoni adenosylhomocysteinase 0.0094 0.2147 0.1843
Loa Loa (eye worm) hypothetical protein 0.0116 0.3134 0.5169
Trichomonas vaginalis adenosine deaminase, putative 0.0171 0.5716 1
Schistosoma mansoni adenosylhomocysteinase 0.0094 0.2147 0.1843
Leishmania major adenine aminohydrolase 0.0171 0.5716 1
Schistosoma mansoni adenosine deaminase 0.0171 0.5716 0.555
Echinococcus multilocularis adenosylhomocysteinase 0.0152 0.483 0.4631
Loa Loa (eye worm) hypothetical protein 0.0116 0.3134 0.5169
Loa Loa (eye worm) hypothetical protein 0.0116 0.3134 0.5169
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0152 0.483 0.8451
Onchocerca volvulus Adenosine deaminase homolog 0.0171 0.5716 1
Plasmodium falciparum adenosylhomocysteinase 0.0152 0.483 0.8343
Leishmania major S-adenosylhomocysteine hydrolase 0.0152 0.483 0.8343
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0171 0.5716 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.0152 0.483 0.8343
Echinococcus granulosus adenosylhomocysteinase 0.0152 0.483 0.4631
Entamoeba histolytica adenosine deaminase, putative 0.0171 0.5716 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 1 1
Echinococcus granulosus adenosine deaminase 0.0171 0.5716 0.555
Brugia malayi Adenosylhomocysteinase 0.0152 0.483 0.8343
Mycobacterium ulcerans adenosine deaminase 0.0171 0.5716 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0171 0.5716 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 71 nM Inhibition of recombinant Syk ChEMBL. 19254842
IC50 (binding) = 0.071 uM Inhibitory activity against spleen tyrosine kinase (SYK) ChEMBL. 12668002
IC50 (binding) = 0.071 uM Inhibitory activity against spleen tyrosine kinase (SYK) ChEMBL. 12668002

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

2 literature references were collected for this gene.

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