Detailed information for compound 999990

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.408 | Formula: C21H19N5O
  • H donors: 2 H acceptors: 3 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](c1ccccc1)Nc1ncc2c(c1)n(nc2)c1ccccc1C(=O)N
  • InChi: 1S/C21H19N5O/c1-14(15-7-3-2-4-8-15)25-20-11-19-16(12-23-20)13-24-26(19)18-10-6-5-9-17(18)21(22)27/h2-14H,1H3,(H2,22,27)(H,23,25)/t14-/m0/s1
  • InChiKey: NOSBNKDMKOKZCH-AWEZNQCLSA-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 polo-like kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
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
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0762 0.0546
Loa Loa (eye worm) hypothetical protein 0.0554 0.6583 0.6504
Entamoeba histolytica hexokinase 1 0.0813 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0762 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0227 0.0208
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0146 0.1189 0.0984
Trypanosoma brucei hexokinase 0.0813 1 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0227 0.0208
Schistosoma mansoni hypothetical protein 0.0146 0.1189 0.1172
Onchocerca volvulus Hexokinase homolog 0.051 0.5995 0.5665
Loa Loa (eye worm) hexokinase 0.0813 1 1
Echinococcus granulosus hexokinase 0.0813 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0146 0.1189 0.0984
Loa Loa (eye worm) hypothetical protein 0.0258 0.267 0.25
Brugia malayi MH2 domain containing protein 0.0139 0.1089 0.0882
Echinococcus multilocularis thyroid hormone receptor alpha 0.0158 0.1344 0.1143
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0762 0.0546
Brugia malayi hexokinase type II 0.0258 0.267 0.25
Trypanosoma cruzi hexokinase, putative 0.0813 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0762 0.0546
Onchocerca volvulus 0.0813 1 1
Toxoplasma gondii hexokinase 0.0813 1 0.5
Brugia malayi Hexokinase family protein 0.051 0.5995 0.5902
Loa Loa (eye worm) hexokinase 0.0252 0.2579 0.2406
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0227 0.0208
Echinococcus multilocularis hexokinase 0.0813 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.1089 0.0882
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0227 0.0208
Onchocerca volvulus 0.051 0.5995 0.5665
Onchocerca volvulus 0.0813 1 1
Plasmodium falciparum hexokinase 0.0813 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0813 1 1
Plasmodium vivax hexokinase, putative 0.0813 1 0.5
Entamoeba histolytica hexokinase 2 0.0813 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0762 1
Leishmania major hexokinase, putative 0.0813 1 1
Leishmania major hexokinase, putative 0.0813 1 1
Giardia lamblia Kinase, PLK 0.0114 0.0762 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0762 0.0546
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0762 0.0743
Treponema pallidum hexokinase (hxk) 0.0813 1 0.5
Echinococcus multilocularis hexokinase 0.0813 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0762 1
Echinococcus granulosus hexokinase 0.0813 1 1
Onchocerca volvulus 0.0813 1 1
Echinococcus multilocularis hexokinase type 2 0.0813 1 1
Schistosoma mansoni thyroid hormone receptor 0.0158 0.1344 0.1327
Trypanosoma brucei hexokinase 0.0813 1 1
Trypanosoma brucei hexokinase, putative 0.0813 1 1
Echinococcus granulosus hexokinase type 2 0.0813 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0762 1
Brugia malayi Hexokinase family protein 0.0252 0.2579 0.2406
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0762 1
Brugia malayi Hexokinase family protein 0.0813 1 1
Echinococcus multilocularis hexokinase 0.0813 1 1
Schistosoma mansoni hexokinase 0.0813 1 1
Echinococcus granulosus hexokinase 0.0813 1 1
Loa Loa (eye worm) hypothetical protein 0.0258 0.267 0.25
Loa Loa (eye worm) hexokinase 0.0813 1 1
Loa Loa (eye worm) hexokinase 0.051 0.5995 0.5902
Schistosoma mansoni thyroid hormone receptor 0.0158 0.1344 0.1327
Trypanosoma cruzi hexokinase, putative 0.0813 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.1089 0.0882
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0227 0.0208
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0762 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0762 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.7 uM Effect on cell cycle progression in human HCT116 cells assessed as increase in phospho-histone H3 by fluorescence microscopy ChEMBL. 18793847
EC50 (functional) = 1.9 uM Effect on cell cycle progression in human HCT116 cells assessed as mitotic arrest measured by doubling DNA content by fluorescence microscopy ChEMBL. 18793847
EC50 (functional) = 2.43 uM Effect on cell cycle progression in human HCT116 cells assessed as mitotic arrest measured by doubling DNA content by High content screening ChEMBL. 18793847
IC50 (binding) = 0.05 uM Inhibition of Plk1 ChEMBL. 18793847

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18793847

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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