Detailed information for compound 1996772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.749 | Formula: C17H11ClF3N5O3
  • H donors: 2 H acceptors: 5 LogP: 3.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(C(=O)N)c2c(c1)c(ncn2)NCc1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C17H11ClF3N5O3/c18-13-2-1-8(3-12(13)17(19,20)21)6-23-16-11-5-9(26(28)29)4-10(15(22)27)14(11)24-7-25-16/h1-5,7H,6H2,(H2,22,27)(H,23,24,25)
  • InChiKey: NWCVETNDCNXQME-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

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_127024 All targets in OG5_127024
Leishmania braziliensis protein 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
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical 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
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
Cryptosporidium parvum 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
Plasmodium vivax serine/threonine protein kinase 6, 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
Loa Loa (eye worm) AUR 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 putative protein kinase 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
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
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 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
Brugia malayi serine/threonine protein kinase 6 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
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
Plasmodium berghei 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
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
Trypanosoma brucei gambiense protein kinase, putative 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
Trypanosoma congolense aurora B 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
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
Leishmania major 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
Schistosoma mansoni 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
Trypanosoma brucei aurora B 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
Leishmania donovani Aurora I-related 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
Leishmania infantum protein kinase, putative 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
Toxoplasma gondii aurora kinase 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 mexicana protein kinase, putative 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
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1607 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1607 1
Entamoeba histolytica protein kinase, putative 0.0068 0.1607 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.1607 0.1607
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.1607 0.1607
Echinococcus multilocularis choline:ethanolamine kinase 0.0281 1 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0281 1 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.1607 1
Echinococcus granulosus choline:ethanolamine kinase 0.0281 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.1607 1
Onchocerca volvulus 0.0027 0 0.5
Plasmodium falciparum choline kinase 0.0281 1 1
Entamoeba histolytica protein kinase, putative 0.0068 0.1607 1
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.1607 0.1607
Trypanosoma brucei aurora B kinase 0.0068 0.1607 1
Plasmodium vivax choline kinase, putative 0.0281 1 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.1607 1
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.1607 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0281 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.1607 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.1607 0.1607
Onchocerca volvulus Putative choline\/ethanolamine kinase 0.0027 0 0.5
Leishmania major protein kinase, putative 0.0068 0.1607 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.1607 0.1607
Toxoplasma gondii aurora kinase 0.0068 0.1607 0.1607
Giardia lamblia Aurora kinase 0.0068 0.1607 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.1607 0.1607
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.1607 1
Schistosoma mansoni protein kinase 0.0068 0.1607 1
Echinococcus multilocularis aurora kinase A 0.0068 0.1607 0.1607
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.1607 0.1607
Entamoeba histolytica protein kinase , putative 0.0068 0.1607 1
Brugia malayi serine/threonine protein kinase 6 0.0068 0.1607 0.1607
Loa Loa (eye worm) AUR protein kinase 0.0068 0.1607 0.1607
Echinococcus granulosus aurora kinase A 0.0068 0.1607 0.1607
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1607 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1607 1
Brugia malayi serine/threonine kinase 12 0.0068 0.1607 0.1607

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10000 nM Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 24600 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) = 24600 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

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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