Detailed information for compound 1996763

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.304 | Formula: C18H12F6N4O
  • H donors: 2 H acceptors: 3 LogP: 4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cccc2c1ncnc2NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C18H12F6N4O/c19-17(20,21)10-4-9(5-11(6-10)18(22,23)24)7-26-16-13-3-1-2-12(15(25)29)14(13)27-8-28-16/h1-6,8H,7H2,(H2,25,29)(H,26,27,28)
  • InChiKey: IGNYVMCNJAYJLQ-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 ribosomal protein S6 kinase, 70kDa, polypeptide 1 Starlite/ChEMBL No references
Homo sapiens aurora kinase A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi aurora B kinase, 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
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase 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
Echinococcus granulosus aurora kinase A 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
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
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_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
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
Trichomonas vaginalis AGC family 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
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi serine/threonine protein kinase, 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
Plasmodium yoelii putative protein kinase 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
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense 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
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
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
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase 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 japonicum Serine/threonine-protein kinase 12, 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
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax serine/threonine protein kinase 6, putative 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
Trichomonas vaginalis AGC family protein kinase 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
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08850 aurora kinase, putative 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
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
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
Neospora caninum hypothetical protein 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
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
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 multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0034 0.1269 0.1269
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3981 0.3981
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.3981 0.3107
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.3981 0.3981
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.3981 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.3981 0.3107
Echinococcus granulosus serine threonine protein kinase nrc 0.0034 0.1269 0.1269
Trichomonas vaginalis AGC family protein kinase 0.0051 0.259 0.6505
Leishmania major protein kinase, putative 0.0068 0.3981 0.5
Echinococcus multilocularis aurora kinase A 0.0068 0.3981 0.3981
Entamoeba histolytica protein kinase, putative 0.0068 0.3981 1
Echinococcus granulosus aurora kinase A 0.0068 0.3981 0.3981
Trichomonas vaginalis AGC family protein kinase 0.0051 0.259 0.6505
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0033 0.1196 0.1196
Schistosoma mansoni serine/threonine-protein kinase 0.0034 0.1269 0.3187
Trichomonas vaginalis AGC family protein kinase 0.0051 0.259 0.6505
Trichomonas vaginalis AGC family protein kinase 0.0051 0.259 0.6505
Plasmodium falciparum choline kinase 0.0145 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0034 0.1269 0.3187
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3981 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0051 0.259 0.259
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.3981 0.3981
Entamoeba histolytica protein kinase, putative 0.0051 0.259 0.6505
Echinococcus multilocularis Glutaredoxin protein 5 0.0033 0.1196 0.1196
Toxoplasma gondii aurora kinase 0.0068 0.3981 0.1878
Echinococcus granulosus nervana 2 0.0033 0.1196 0.1196
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0051 0.259 0.259
Entamoeba histolytica PH domain containing protein kinase, putative 0.0034 0.1269 0.3187
Echinococcus granulosus Glutaredoxin protein 5 0.0033 0.1196 0.1196
Echinococcus multilocularis nervana 2 0.0033 0.1196 0.1196
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.3981 1
Echinococcus granulosus nervana 2 0.0033 0.1196 0.1196
Toxoplasma gondii phosphotransferase enzyme family protein 0.0145 1 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0.259 0.6505
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0034 0.1269 0.1269
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.3981 1
Echinococcus multilocularis rac serine:threonine kinase 0.0034 0.1269 0.1269
Entamoeba histolytica protein kinase, putative 0.0068 0.3981 1
Brugia malayi serine/threonine kinase 12 0.0068 0.3981 0.3981
Schistosoma mansoni serine/threonine-protein kinase 0.0034 0.1269 0.3187
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3981 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3981 1
Entamoeba histolytica protein kinase , putative 0.0068 0.3981 1
Brugia malayi serine/threonine protein kinase 6 0.0068 0.3981 0.3981
Entamoeba histolytica protein kinase, putative 0.0051 0.259 0.6505
Trichomonas vaginalis AGC family protein kinase 0.0051 0.259 0.6505
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.3981 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0.259 0.6505
Schistosoma mansoni protein kinase 0.0068 0.3981 1
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.3981 0.3981
Echinococcus multilocularis choline:ethanolamine kinase 0.0145 1 1
Trypanosoma brucei aurora B kinase 0.0068 0.3981 1
Entamoeba histolytica protein kinase 2, putative 0.0034 0.1269 0.3187
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0033 0.1196 0.1196
Loa Loa (eye worm) AGC/AKT protein kinase 0.0051 0.259 0.259
Brugia malayi Protein kinase domain containing protein 0.0051 0.259 0.259
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3981 0.3981
Loa Loa (eye worm) choline/ethanolamine kinase 0.0145 1 1
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.3981 1
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.3981 1
Giardia lamblia Aurora kinase 0.0068 0.3981 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3981 0.3981
Entamoeba histolytica protein kinase, putative 0.0051 0.259 0.6505
Plasmodium vivax choline kinase, putative 0.0145 1 1
Echinococcus multilocularis nervana 2 0.0033 0.1196 0.1196
Echinococcus granulosus choline:ethanolamine kinase 0.0145 1 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3981 1
Echinococcus granulosus serine/threonine protein kinase 0.0034 0.1269 0.1269

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 268 nM BindingDB_Patents: Enzyme Assay. P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 µM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 µM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of -1.4 psi, and upstream and downstream voltages of -3000 and -700 respectively. ChEMBL. No reference
IC50 (binding) = 268 nM BindingDB_Patents: Enzyme Assay. P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 µM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 µM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of -1.4 psi, and upstream and downstream voltages of -3000 and -700 respectively. ChEMBL. No reference
IC50 (binding) = 1500 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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