Detailed information for compound 1996766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.483 | Formula: C22H19N5O3S
  • H donors: 3 H acceptors: 5 LogP: 2.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cccc2c1ncnc2NCc1ccc(cc1)NS(=O)(=O)c1ccccc1
  • InChi: 1S/C22H19N5O3S/c23-21(28)18-7-4-8-19-20(18)25-14-26-22(19)24-13-15-9-11-16(12-10-15)27-31(29,30)17-5-2-1-3-6-17/h1-12,14,27H,13H2,(H2,23,28)(H,24,25,26)
  • InChiKey: UWAHUYQMZBLVQI-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 ribosomal protein S6 kinase, 70kDa, polypeptide 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta 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
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii AGC kinase 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
Entamoeba histolytica protein kinase 2, 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
Echinococcus multilocularis nervana 2 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
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus nervana 2 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
Plasmodium yoelii Protein kinase domain, putative 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
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative 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 Serine/threonine-protein kinase 12, putative 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
Plasmodium vivax serine/threonine protein kinase 6, 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
Plasmodium berghei rac-beta serine/threonine protein kinase, putative 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
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
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase 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
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
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
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
Leishmania donovani Aurora I-related 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
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_126635 All targets in OG5_126635
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 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
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B 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
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum RAC 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_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi serine/threonine protein kinase 6 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
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Leishmania major protein 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
Entamoeba histolytica PH domain containing protein 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
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 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
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine-protein kinase 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
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, 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
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
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
Plasmodium falciparum serine/threonine protein kinase, putative 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
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) 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
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei rac serine-threonine kinase, putative 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
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus aurora kinase A 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
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine:threonine protein kinase 12 B 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
Trypanosoma cruzi aurora B kinase, putative 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
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei serine/threonine protein kinase, putative 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
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 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
Trichomonas vaginalis AGC family protein 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
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
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
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.8544 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0.5558 0.6505
Echinococcus granulosus Glutaredoxin protein 5 0.0033 0.2567 0.2567
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.8544 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0.5558 0.6505
Echinococcus multilocularis Glutaredoxin protein 5 0.0033 0.2567 0.2567
Echinococcus granulosus nervana 2 0.0033 0.2567 0.2567
Echinococcus multilocularis nervana 2 0.0033 0.2567 0.2567
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.8544 0.8544
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.8544 0.7999
Trichomonas vaginalis AGC family protein kinase 0.0051 0.5558 0.6505
Echinococcus granulosus serine threonine protein kinase nrc 0.0034 0.2723 0.2723
Schistosoma mansoni serine/threonine-protein kinase 0.0034 0.2723 0.3187
Echinococcus granulosus serine/threonine protein kinase 0.0034 0.2723 0.2723
Trichomonas vaginalis AGC family protein kinase 0.0068 0.8544 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.8544 0.8544
Brugia malayi Protein kinase domain containing protein 0.0051 0.5558 0.5558
Leishmania major protein kinase, putative 0.0068 0.8544 0.5
Entamoeba histolytica protein kinase, putative 0.0068 0.8544 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0033 0.2567 0.2567
Echinococcus multilocularis choline:ethanolamine kinase 0.0077 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.8544 1
Echinococcus granulosus nervana 2 0.0033 0.2567 0.2567
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0034 0.2723 0.2723
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.8544 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.8544 0.8544
Loa Loa (eye worm) AUR protein kinase 0.0068 0.8544 0.8544
Entamoeba histolytica protein kinase, putative 0.0051 0.5558 0.6505
Echinococcus multilocularis aurora kinase A 0.0068 0.8544 0.8544
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0051 0.5558 0.5558
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.8544 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0077 1 1
Trypanosoma brucei aurora B kinase 0.0068 0.8544 1
Echinococcus multilocularis nervana 2 0.0033 0.2567 0.2567
Brugia malayi serine/threonine protein kinase 6 0.0068 0.8544 0.8544
Trichomonas vaginalis AGC family protein kinase 0.0051 0.5558 0.6505
Trichomonas vaginalis AGC family protein kinase 0.0068 0.8544 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0.5558 0.6505
Giardia lamblia Aurora kinase 0.0068 0.8544 1
Brugia malayi serine/threonine kinase 12 0.0068 0.8544 0.8544
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0033 0.2567 0.2567
Brugia malayi p70 ribosomal S6 kinase beta 0.0051 0.5558 0.5558
Echinococcus granulosus aurora kinase A 0.0068 0.8544 0.8544
Trichomonas vaginalis AGC family protein kinase 0.0068 0.8544 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.8544 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0034 0.2723 0.3187
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0034 0.2723 0.2723
Entamoeba histolytica protein kinase 2, putative 0.0034 0.2723 0.3187
Echinococcus multilocularis rac serine:threonine kinase 0.0034 0.2723 0.2723
Entamoeba histolytica PH domain containing protein kinase, putative 0.0034 0.2723 0.3187
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.8544 1
Trichomonas vaginalis AGC family protein kinase 0.0051 0.5558 0.6505
Entamoeba histolytica protein kinase, putative 0.0068 0.8544 1
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.8544 0.8544
Loa Loa (eye worm) AUR protein kinase 0.0068 0.8544 0.8544
Loa Loa (eye worm) AGC/AKT protein kinase 0.0051 0.5558 0.5558
Plasmodium vivax choline kinase, putative 0.0077 1 1
Entamoeba histolytica protein kinase, putative 0.0051 0.5558 0.6505
Entamoeba histolytica protein kinase, putative 0.0051 0.5558 0.6505
Toxoplasma gondii aurora kinase 0.0068 0.8544 0.6722
Toxoplasma gondii phosphotransferase enzyme family protein 0.0077 1 1
Echinococcus granulosus choline:ethanolamine kinase 0.0077 1 1
Schistosoma mansoni protein kinase 0.0068 0.8544 1
Entamoeba histolytica protein kinase , putative 0.0068 0.8544 1
Schistosoma mansoni serine/threonine-protein kinase 0.0034 0.2723 0.3187
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.8544 0.7999
Trichomonas vaginalis AGC family protein kinase 0.0051 0.5558 0.6505
Plasmodium falciparum choline kinase 0.0077 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 285 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) = 285 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) = 4200 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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