Detailed information for compound 1634912

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.448 | Formula: C20H27N3O
  • H donors: 1 H acceptors: 1 LogP: 3.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCn1c2cc(ccc2c2c1c(C)ncc2)OC(C)(C)C
  • InChi: 1S/C20H27N3O/c1-14-19-17(9-11-22-14)16-8-7-15(24-20(2,3)4)13-18(16)23(19)12-6-5-10-21/h7-9,11,13H,5-6,10,12,21H2,1-4H3
  • InChiKey: IPTQACFMCXUXER-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 germ cell associated 2 (haspin) Starlite/ChEMBL References
Homo sapiens dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_130553 All targets in OG5_130553
Echinococcus granulosus dual specificity Get druggable targets OG5_127439 All targets in OG5_127439
Candida albicans weaker similarity to S. cerevisiae YAK1 (YJL141C) Get druggable targets OG5_127439 All targets in OG5_127439
Echinococcus granulosus dual specificity Get druggable targets OG5_127439 All targets in OG5_127439
Echinococcus multilocularis dual specificity Get druggable targets OG5_127439 All targets in OG5_127439
Echinococcus granulosus serine:threonine protein kinase haspin Get druggable targets OG5_130553 All targets in OG5_130553
Echinococcus multilocularis dual specificity Get druggable targets OG5_127439 All targets in OG5_127439
Echinococcus multilocularis serine:threonine protein kinase haspin Get druggable targets OG5_130553 All targets in OG5_130553
Loa Loa (eye worm) haspin protein kinase Get druggable targets OG5_130553 All targets in OG5_130553
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_127439 All targets in OG5_127439
Candida albicans weaker similarity to S. cerevisiae YAK1 (YJL141C) Get druggable targets OG5_127439 All targets in OG5_127439
Trypanosoma congolense dual-specificity protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative Get druggable targets OG5_127439 All targets in OG5_127439
Echinococcus granulosus serine:threonine protein kinase haspin Get druggable targets OG5_130553 All targets in OG5_130553
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Giardia lamblia Kinase, CMGC DYRK Get druggable targets OG5_127439 All targets in OG5_127439
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_127439 All targets in OG5_127439
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative Get druggable targets OG5_127439 All targets in OG5_127439
Brugia malayi GSG2 Get druggable targets OG5_130553 All targets in OG5_130553
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_127439 All targets in OG5_127439
Schistosoma japonicum ko:K08825 dual-specificity tyrosine-(Y)-phosphorylation regulated kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Leishmania mexicana protein kinase-like protein Get druggable targets OG5_127439 All targets in OG5_127439
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130553 All targets in OG5_130553
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_127439 All targets in OG5_127439
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 Get druggable targets OG5_127439 All targets in OG5_127439
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_127439 All targets in OG5_127439
Trypanosoma brucei gambiense protein kinase, putative,dual-specificity protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Leishmania donovani dual-specificity protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Leishmania infantum protein kinase, putative,dual-specificity protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Loa Loa (eye worm) haspin protein kinase Get druggable targets OG5_130553 All targets in OG5_130553
Leishmania braziliensis protein kinase, putative,dual-specificity protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_127439 All targets in OG5_127439
Neospora caninum hypothetical protein Get druggable targets OG5_127439 All targets in OG5_127439
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative Get druggable targets OG5_127439 All targets in OG5_127439
Loa Loa (eye worm) haspin protein kinase Get druggable targets OG5_130553 All targets in OG5_130553
Echinococcus granulosus dual specificity Get druggable targets OG5_127439 All targets in OG5_127439
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Schistosoma japonicum Serine/threonine-protein kinase haspin, putative Get druggable targets OG5_130553 All targets in OG5_130553
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127439 All targets in OG5_127439
Echinococcus granulosus serine:threonine protein kinase haspin Get druggable targets OG5_130553 All targets in OG5_130553
Leishmania mexicana protein kinase, putative,dual-specificity protein kinase, putative Get druggable targets OG5_127439 All targets in OG5_127439
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase Get druggable targets OG5_127439 All targets in OG5_127439
Echinococcus multilocularis dual specificity Get druggable targets OG5_127439 All targets in OG5_127439
Schistosoma japonicum ko:K08286 protein-serine/threonine kinase [EC2.7.11.-], putative Get druggable targets OG5_130553 All targets in OG5_130553
Echinococcus multilocularis serine:threonine protein kinase haspin Get druggable targets OG5_130553 All targets in OG5_130553
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127439 All targets in OG5_127439

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 dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0064 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.7243 1
Loa Loa (eye worm) haspin protein kinase 0.0082 0.9918 0.9918
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0064 0.7243 1
Echinococcus multilocularis dual specificity 0.0064 0.7243 0.7302
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0064 0.7243 1
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0015 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.7243 1
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0015 0 0.5
Echinococcus granulosus dual specificity 0.0064 0.7243 0.7302
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.7243 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0082 0.9918 1
Echinococcus granulosus dual specificity 0.0064 0.7243 0.7302
Echinococcus multilocularis dual specificity 0.0064 0.7243 0.7302
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0064 0.7243 0.7243
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0064 0.7243 0.7302
Schistosoma mansoni hypothetical protein 0.0082 0.9918 1
Entamoeba histolytica protein kinase, putative 0.0064 0.7243 1
Schistosoma mansoni serine/threonine protein kinase 0.0064 0.7243 0.7302
Giardia lamblia Kinase, CMGC DYRK 0.0064 0.7243 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0064 0.7243 0.5
Plasmodium falciparum MO15-related protein kinase 0.0015 0 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.0082 0.9918 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0082 0.9918 1
Entamoeba histolytica protein kinase domain containing protein 0.0064 0.7243 1
Loa Loa (eye worm) haspin protein kinase 0.0082 0.9918 0.9918
Echinococcus granulosus serine:threonine protein kinase haspin 0.0082 0.9918 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0082 0.9918 1
Brugia malayi hypothetical protein 0.0082 0.9918 1
Echinococcus granulosus dual specificity 0.0064 0.7243 0.7302
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.7243 1
Echinococcus multilocularis dual specificity 0.0064 0.7243 0.7302
Brugia malayi GSG2 0.0082 0.9918 1
Trichomonas vaginalis CMGC family protein kinase 0.0064 0.7243 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 uM Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay ChEMBL. 22335895
IC50 (binding) > 10 uM Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting ChEMBL. 22335895

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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