Detailed information for compound 1969254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.481 | Formula: C25H22N6O3
  • H donors: 4 H acceptors: 5 LogP: 2.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)CNc1ncnc2c1cccc2C(=O)N
  • InChi: 1S/C25H22N6O3/c1-15(32)30-18-10-8-17(9-11-18)25(34)31-19-5-2-4-16(12-19)13-27-24-21-7-3-6-20(23(26)33)22(21)28-14-29-24/h2-12,14H,13H2,1H3,(H2,26,33)(H,30,32)(H,31,34)(H,27,28,29)
  • InChiKey: PGGKNOUMRNIDKJ-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 aurora kinase A Starlite/ChEMBL No references
Homo sapiens aurora kinase B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.006 0.3502 0.3502
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0035 0.1367 0.1367
Echinococcus granulosus nervana 2 0.0033 0.1194 0.1194
Entamoeba histolytica protein kinase , putative 0.0137 1 1
Trichomonas vaginalis AGC family protein kinase 0.0052 0.279 0.279
Schistosoma mansoni serine/threonine protein kinase 0.006 0.3502 0.3502
Trypanosoma brucei aurora B kinase 0.0137 1 1
Trichomonas vaginalis AGC family protein kinase 0.0137 1 1
Echinococcus granulosus aurora kinase A 0.0137 1 1
Entamoeba histolytica protein kinase, putative 0.0137 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0035 0.1367 0.1367
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.006 0.3502 0.3502
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.006 0.3502 0.3502
Trichomonas vaginalis AGC family protein kinase 0.0137 1 1
Echinococcus granulosus nervana 2 0.0033 0.1194 0.1194
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0033 0.1194 0.1194
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0137 1 1
Leishmania major protein kinase, putative 0.0137 1 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0035 0.1367 0.1367
Loa Loa (eye worm) AUR protein kinase 0.0137 1 1
Brugia malayi serine/threonine kinase 12 0.0137 1 1
Trichomonas vaginalis AGC family protein kinase 0.0052 0.279 0.279
Trichomonas vaginalis AGC family protein kinase 0.006 0.3502 0.3502
Plasmodium falciparum serine/threonine protein kinase, putative 0.0137 1 1
Giardia lamblia Aurora kinase 0.0137 1 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0137 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0052 0.279 0.279
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0033 0.1194 0.1194
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0137 1 1
Trichomonas vaginalis AGC family protein kinase 0.006 0.3502 0.3502
Entamoeba histolytica protein kinase, putative 0.0052 0.279 0.279
Echinococcus multilocularis aurora kinase A 0.0137 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0035 0.1367 0.1367
Brugia malayi phosphoinositide-dependent protein kinase I 0.006 0.3502 0.3502
Trichomonas vaginalis AGC family protein kinase 0.0052 0.279 0.279
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0137 1 1
Trypanosoma cruzi aurora B kinase, putative 0.0137 1 1
Trichomonas vaginalis AGC family protein kinase 0.006 0.3502 0.3502
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0137 1 1
Entamoeba histolytica protein kinase, putative 0.0052 0.279 0.279
Echinococcus multilocularis Glutaredoxin protein 5 0.0033 0.1194 0.1194
Entamoeba histolytica protein kinase, putative 0.0052 0.279 0.279
Entamoeba histolytica protein kinase domain containing protein 0.0137 1 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0137 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0035 0.1367 0.1367
Echinococcus multilocularis nervana 2 0.0033 0.1194 0.1194
Schistosoma mansoni serine/threonine-protein kinase 0.0035 0.1367 0.1367
Trichomonas vaginalis AGC family protein kinase 0.0052 0.279 0.279
Loa Loa (eye worm) AGC/AKT protein kinase 0.0052 0.279 0.279
Trichomonas vaginalis AGC family protein kinase 0.0137 1 1
Echinococcus granulosus serine/threonine protein kinase 0.0035 0.1367 0.1367
Trichomonas vaginalis AGC family protein kinase 0.0052 0.279 0.279
Entamoeba histolytica protein kinase 2, putative 0.0035 0.1367 0.1367
Loa Loa (eye worm) AUR protein kinase 0.0137 1 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0035 0.1367 0.1367
Trichomonas vaginalis AGC family protein kinase 0.0052 0.279 0.279
Brugia malayi serine/threonine-protein kinase 6 0.0137 1 1
Entamoeba histolytica protein kinase, putative 0.006 0.3502 0.3502
Brugia malayi Protein kinase domain containing protein 0.006 0.3502 0.3502
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.006 0.3502 0.3502
Brugia malayi p70 ribosomal S6 kinase beta 0.0052 0.279 0.279
Echinococcus multilocularis rac serine:threonine kinase 0.0035 0.1367 0.1367
Schistosoma mansoni protein kinase 0.0137 1 1
Trichomonas vaginalis AGC family protein kinase 0.0137 1 1
Trichomonas vaginalis AGC family protein kinase 0.0052 0.279 0.279
Entamoeba histolytica protein kinase, putative 0.0137 1 1
Echinococcus multilocularis nervana 2 0.0033 0.1194 0.1194
Loa Loa (eye worm) AUR protein kinase 0.0137 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0137 1 1
Toxoplasma gondii aurora kinase 0.0137 1 1
Echinococcus granulosus Glutaredoxin protein 5 0.0033 0.1194 0.1194
Brugia malayi Protein kinase domain containing protein 0.0052 0.279 0.279

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 nM BindingDB_Patents: Enzyme Assay. The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software. ChEMBL. No reference
IC50 (binding) = 0.65 nM Enzyme 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.

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