Detailed information for compound 2134193

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.19 | Formula: C22H23F3N8O2
  • H donors: 3 H acceptors: 5 LogP: 2.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 0
  • SMILES: Nc1ncc(nc1C(=Nc1ncccc1N1CCC(CC1)(C)N)O)c1ncccc1OC(F)(F)F
  • InChi: InChI=1S/C22H23F3N8O2/c1-21(27)6-10-33(11-7-21)14-4-2-9-29-19(14)32-20(34)17-18(26)30-12-13(31-17)16-15(5-3-8-28-16)35-22(23,24)25/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
  • InChiKey: XNMSYXSCPKOHED-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 protein kinase C, theta No references
Homo sapiens protein kinase C, alpha No references
Homo sapiens glycogen synthase kinase 3 beta No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum Calcium-dependent protein kinase C, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative 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
Schistosoma japonicum Protein kinase C gamma type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, 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
Echinococcus multilocularis RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi Protein kinase c protein 2 Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) CMGC/GSK protein kinase 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
Onchocerca volvulus 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus Protein kinase C brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase C gamma type Get druggable targets OG5_129482 All targets in OG5_129482
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Brugia malayi intracellular kinase 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
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase shaggy 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
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
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
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative 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
Echinococcus multilocularis Protein kinase C, brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative 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
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis telomerase reverse transcriptase subunit Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus glycogen synthase kinase 3 beta 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
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
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
Loa Loa (eye worm) hypothetical protein 0.0167 0.8582 0.8573
Loa Loa (eye worm) hypothetical protein 0.0048 0.1484 0.143
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.005 0.1638 0.1584
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.2135 1
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Echinococcus multilocularis protein kinase c epsilon type 0.0042 0.1133 0.2736
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0059 0.2135 0.5
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0059 0.2135 0.53
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0042 0.1133 0.1076
Echinococcus multilocularis protein kinase shaggy 0.0059 0.2135 0.53
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0059 0.2135 0.53
Loa Loa (eye worm) hypothetical protein 0.0183 0.9561 0.9558
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.1484 0.3636
Entamoeba histolytica protein kinase, putative 0.0059 0.2135 1
Echinococcus multilocularis serine threonine protein kinase 0.0073 0.2993 0.7495
Schistosoma mansoni atypical protein kinase C 0.004 0.1042 0.2505
Echinococcus granulosus protein kinase c iota type 0.004 0.1042 0.2505
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.1484 0.3636
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.2135 0.2085
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.1484 0.3636
Loa Loa (eye worm) hypothetical protein 0.0167 0.8582 0.8573
Echinococcus multilocularis protein kinase c iota type 0.004 0.1042 0.2505
Giardia lamblia Kinase, CMGC GSK 0.0059 0.2135 0.5
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Plasmodium vivax glycogen synthase kinase 3, putative 0.0059 0.2135 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0042 0.1133 0.2736
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Loa Loa (eye worm) hypothetical protein 0.0064 0.2463 0.2415
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.3972 1
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.2135 1
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.3972 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.8582 0.8573
Onchocerca volvulus 0.0167 0.8582 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0089 0.3972 1
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.2135 1
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Echinococcus granulosus protein kinase shaggy 0.0059 0.2135 0.53
Brugia malayi Protein kinase c protein 2 0.0067 0.2617 1
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.2135 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0059 0.2135 0.5
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Giardia lamblia Kinase, CMGC GSK 0.0059 0.2135 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.0059 0.2135 0.5
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Trypanosoma brucei protein kinase, putative 0.0059 0.2135 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0089 0.3972 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.2135 0.2085
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Brugia malayi intracellular kinase 0.0059 0.2135 0.8112
Echinococcus granulosus protein kinase C gamma type 0.0073 0.2993 0.7495
Brugia malayi protein kinase C II. 0.0042 0.1133 0.4188
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0059 0.2135 0.53
Trichomonas vaginalis AGC family protein kinase 0.0024 0.0063 0.0295
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0059 0.2135 1
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.1133 0.2736

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.9 nM In Vitro Inhibition Activity Assay BINDINGDB. No reference
IC50 (binding) = 2.8 nM In Vitro Inhibition Activity Assay BINDINGDB. No reference
IC50 (binding) = 2100 nM GSKbeta Assay BINDINGDB. 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.