Detailed information for compound 1667386

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.479 | Formula: C22H24N8O
  • H donors: 2 H acceptors: 4 LogP: 2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cnn2c1nc(cc2NCCCN(C)C)n1ccc2c1cc(cc2)NC(=O)C
  • InChi: 1S/C22H24N8O/c1-15(31)26-18-6-5-16-7-10-29(19(16)11-18)21-12-20(24-8-4-9-28(2)3)30-22(27-21)17(13-23)14-25-30/h5-7,10-12,14,24H,4,8-9H2,1-3H3,(H,26,31)
  • InChiKey: LGAQZKSRZOPELW-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 glycogen synthase kinase 3 beta Starlite/ChEMBL References
Homo sapiens homeodomain interacting protein kinase 2 Starlite/ChEMBL References
Homo sapiens casein kinase 2, alpha 1 polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei Casein kinase II Get druggable targets OG5_126901 All targets in OG5_126901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans similar to C terminus of S. cerevisiae YAK1 (YJL141C) serine-threonine protein kinase Get druggable targets OG5_129272 All targets in OG5_129272
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium berghei casein kinase 2, alpha subunit Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain Get druggable targets OG5_126901 All targets in OG5_126901
Cryptosporidium parvum casein kinase II, alpha subunit, putative Get druggable targets OG5_126901 All targets in OG5_126901
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase Get druggable targets OG5_129272 All targets in OG5_129272
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Theileria parva casein kinase II, alpha chain Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania mexicana casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi Homeodomain interacting protein kinase protein 1 Get druggable targets OG5_129272 All targets in OG5_129272
Brugia malayi Casein kinase II, alpha chain Get druggable targets OG5_126901 All targets in OG5_126901
Candida albicans likely protein kinase similar to S. cerevisiae CKA1 (YIL035C) alpha subunit of protein kinase 2, aka casein kinase II Get druggable targets OG5_126901 All targets in OG5_126901
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus multilocularis casein kinase ii subunit alpha Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania braziliensis casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax casein kinase 2, alpha subunit, putative Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus granulosus casein kinase ii subunit alpha Get druggable targets OG5_126901 All targets in OG5_126901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans hypothetical protein Get druggable targets OG5_129272 All targets in OG5_129272
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus homeodomain interacting protein kinase 3 Get druggable targets OG5_129272 All targets in OG5_129272
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis casein kinase II, alpha chain (CK II) Get druggable targets OG5_126901 All targets in OG5_126901
Schistosoma japonicum expressed protein Get druggable targets OG5_129272 All targets in OG5_129272
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_129272 All targets in OG5_129272
Candida albicans hypothetical protein Get druggable targets OG5_129272 All targets in OG5_129272
Schistosoma mansoni protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC CK2 Get druggable targets OG5_126901 All targets in OG5_126901
Entamoeba histolytica casein kinase, putative Get druggable targets OG5_126901 All targets in OG5_126901
Trypanosoma brucei gambiense casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Candida albicans Casein kinase II alpha' subunit Get druggable targets OG5_126901 All targets in OG5_126901
Schistosoma japonicum ko:K03097 casein kinase 2, alpha polypeptide, putative Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum casein kinase 2, alpha subunit Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi casein kinase 2, alpha subunit, putative Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania infantum casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Neospora caninum hypothetical protein Get druggable targets OG5_126901 All targets in OG5_126901
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis protein kinase domain Get druggable targets OG5_126901 All targets in OG5_126901
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Casein kinase II alpha' subunit Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax unspecified product Get druggable targets OG5_126901 All targets in OG5_126901
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129272 All targets in OG5_129272
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii CMGC kinase, CK2 family Get druggable targets OG5_126901 All targets in OG5_126901
Trypanosoma congolense casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08826 homeodomain interacting protein kinase, putative Get druggable targets OG5_129272 All targets in OG5_129272
Echinococcus multilocularis homeodomain interacting protein kinase 3 Get druggable targets OG5_129272 All targets in OG5_129272
Loa Loa (eye worm) CMGC/CK2 protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans similar to C terminus of S. cerevisiae YAK1 (YJL141C) serine-threonine protein kinase Get druggable targets OG5_129272 All targets in OG5_129272
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi casein kinase II, alpha chain, putative casein kinase 2, alpha 1 polypeptide 391 aa 316 aa 51.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.1584 1
Schistosoma mansoni protein kinase 0.0082 0.1584 0.1584
Brugia malayi Casein kinase II, alpha chain 0.0082 0.1584 0.1584
Leishmania major casein kinase II, putative 0.0082 0.1584 1
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0205 1 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0082 0.1584 1
Giardia lamblia Kinase, CMGC CK2 0.0082 0.1584 1
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0205 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.1584 1
Entamoeba histolytica protein kinase domain containing protein 0.0082 0.1584 0.1584
Toxoplasma gondii CMGC kinase, CK2 family 0.0082 0.1584 1
Entamoeba histolytica casein kinase, putative 0.0082 0.1584 0.1584
Trypanosoma brucei Casein kinase II 0.0082 0.1584 1
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.1584 1
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.1584 1
Plasmodium vivax unspecified product 0.0082 0.1584 1
Trypanosoma cruzi casein kinase II, putative 0.0082 0.1584 1
Plasmodium falciparum casein kinase 2, alpha subunit 0.0082 0.1584 1
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.1584 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0082 0.1584 0.1584
Onchocerca volvulus 0.0059 0 0.5
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0082 0.1584 0.1584
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.1584 1
Schistosoma mansoni serine/threonine protein kinase 0.0205 1 1
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0205 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0205 1 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.0082 0.1584 0.1584
Trichomonas vaginalis CMGC family protein kinase 0.0082 0.1584 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 25 uM Antiproliferative activity against human SW480 cells by alamar blue assay ChEMBL. 24900464
IC50 (binding) = 0.03 uM Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins ChEMBL. 24900464
IC50 (binding) = 0.06 uM Inhibition of HipK2 ChEMBL. 24900464
IC50 (binding) = 1.2 uM Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis ChEMBL. 24900464
IC50 (binding) = 2.6 uM Inhibition of GSK3beta ChEMBL. 24900464
IC50 (binding) > 30 uM Inhibition of CDK2 ChEMBL. 24900464

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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