Detailed information for compound 1158430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.399 | Formula: C19H20F2N6O
  • H donors: 3 H acceptors: 3 LogP: 1.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)C(=O)NC[C@@]1(N)CCN(C1)c1ncnc2c1c(C)c[nH]2
  • InChi: 1S/C19H20F2N6O/c1-11-7-23-16-15(11)17(26-10-25-16)27-5-4-19(22,9-27)8-24-18(28)13-3-2-12(20)6-14(13)21/h2-3,6-7,10H,4-5,8-9,22H2,1H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
  • InChiKey: BAYGQIFIHYGSEE-IBGZPJMESA-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 v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related 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
Plasmodium falciparum RAC-beta serine/threonine protein kinase 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
Echinococcus multilocularis rac serine:threonine 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
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc 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
Plasmodium yoelii kinase Akt/PKB-related 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 nervana 2 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
Echinococcus granulosus nervana 2 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
Trichomonas vaginalis AGC family 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
Schistosoma japonicum ko:K04456 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
Echinococcus multilocularis Glutaredoxin protein 5 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
Brugia malayi p70 ribosomal S6 kinase beta 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
Trypanosoma cruzi rac serine-threonine 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
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_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase 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
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) 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
Echinococcus granulosus calcium:calmodulin dependent protein kinase 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
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
Giardia lamblia Kinase, AGC PKA 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
Echinococcus granulosus nervana 2 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
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 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
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 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 Sodium/potassium-transporting ATPase subunit beta-1, putative 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 multilocularis sodium:potassium dependent atpase beta subunit 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
Brugia malayi Protein kinase domain containing protein 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
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 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
Trypanosoma brucei homoserine kinase 0.0271 0.4433 0.4183
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0115 0.1725 0.1584
Echinococcus granulosus Mevalonate galactokinase 0.0271 0.4433 0.4341
Echinococcus multilocularis Mevalonate galactokinase 0.0271 0.4433 0.4341
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.1725 0.1725
Trichomonas vaginalis AGC family protein kinase 0.004 0.043 0.043
Entamoeba histolytica protein kinase, putative 0.004 0.043 0.0615
Trichomonas vaginalis galactokinase, putative 0.0115 0.1725 0.1725
Leishmania major galactokinase-like protein 0.0271 0.4433 0.3273
Trypanosoma cruzi mevalonate kinase, putative 0.0271 0.4433 0.4338
Trichomonas vaginalis AGC family protein kinase 0.004 0.043 0.043
Onchocerca volvulus 0.0591 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.004 0.043 0.043
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0025 0.0168 0.5
Trichomonas vaginalis mevalonate kinase, putative 0.0115 0.1725 0.1725
Giardia lamblia Mevalonate kinase 0.0271 0.4433 0.4338
Trichomonas vaginalis diphosphomevalonate decarboxylase, putative 0.0591 1 1
Trypanosoma cruzi Protein kinase B 0.0028 0.0211 0.0044
Trypanosoma cruzi galactokinase-like protein, putative 0.0156 0.2441 0.2312
Mycobacterium ulcerans diphosphomevalonate decarboxylase 0.0591 1 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.004 0.043 0.0056
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0591 1 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.043 0.043
Leishmania major phosphomevalonate kinase protein, putative 0.0271 0.4433 0.3273
Loa Loa (eye worm) diphosphomevalonate decarboxylase 0.0476 0.8007 1
Trypanosoma brucei mevalonate kinase, putative 0.0271 0.4433 0.4183
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0271 0.4433 0.4183
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0271 0.4433 1
Trypanosoma cruzi homoserine kinase 0.0271 0.4433 0.4338
Trichomonas vaginalis AGC family protein kinase 0.004 0.043 0.043
Entamoeba histolytica protein kinase, putative 0.0038 0.0387 0.0514
Leishmania major mevalonate kinase, putative 0.0271 0.4433 0.3273
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0271 0.4433 1
Trichomonas vaginalis galactokinase, putative 0.0271 0.4433 0.4433
Loa Loa (eye worm) hypothetical protein 0.0476 0.8007 1
Trypanosoma cruzi galactokinase, putative 0.0156 0.2441 0.2312
Echinococcus multilocularis rac serine:threonine kinase 0.0028 0.0211 0.0049
Echinococcus multilocularis galactokinase 0.0271 0.4433 0.4341
Trypanosoma brucei mevalonate-diphosphate decarboxylase 0.0591 1 1
Entamoeba histolytica protein kinase, putative 0.004 0.043 0.0615
Echinococcus granulosus serine threonine protein kinase nrc 0.0025 0.0168 0.0005
Treponema pallidum hypothetical protein 0.0271 0.4433 1
Leishmania major mevalonate-diphosphate decarboxylase, putative 0.0591 1 1
Trypanosoma cruzi fucose kinase, putative 0.0156 0.2441 0.2312
Trichomonas vaginalis galactokinase, putative 0.0271 0.4433 0.4433
Giardia lamblia Diphosphomevalonate decarboxylase 0.0591 1 1
Echinococcus multilocularis N acetylgalactosamine kinase 0.0271 0.4433 0.4341
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0211 0.0101
Trypanosoma brucei mevalonate diphosphate decarboxylase 0.0591 1 1
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0115 0.1725 0.5
Trichomonas vaginalis galactokinase, putative 0.0156 0.2441 0.2441
Echinococcus multilocularis diphosphomevalonate decarboxylase 0.0591 1 1
Trypanosoma brucei galactokinase-like protein, putative 0.0115 0.1725 0.1354
Toxoplasma gondii GHMP kinase, putative 0.0271 0.4433 1
Schistosoma mansoni mevalonate kinase 0.0271 0.4433 0.4314
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0025 0.0168 0.0005
Loa Loa (eye worm) galactokinase 0.0271 0.4433 0.531
Schistosoma mansoni diphosphomevalonate decarboxylase 0.0591 1 1
Trypanosoma cruzi homoserine kinase 0.0271 0.4433 0.4338
Echinococcus granulosus N acetylgalactosamine kinase 0.0271 0.4433 0.4341
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0271 0.4433 1
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0115 0.1725 0.1584
Echinococcus granulosus diphosphomevalonate decarboxylase 0.0591 1 1
Brugia malayi galactokinase family protein 0.0271 0.4433 0.4209
Trypanosoma cruzi galactokinase, putative 0.0271 0.4433 0.4338
Echinococcus granulosus serine/threonine protein kinase 0.0028 0.0211 0.0049
Schistosoma mansoni galactokinase 0.0271 0.4433 0.4314
Trypanosoma cruzi galactokinase, putative 0.0271 0.4433 0.4338
Trypanosoma cruzi fucose kinase, putative 0.0156 0.2441 0.2312
Loa Loa (eye worm) hypothetical protein 0.0115 0.1725 0.1756
Brugia malayi mevalonate kinase family protein 0.0271 0.4433 0.4209
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0271 0.4433 1
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0271 0.4433 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0028 0.0211 0.0044
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0591 1 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.043 0.043
Brugia malayi Protein kinase domain containing protein 0.004 0.043 0.0045
Entamoeba histolytica galactokinase, putative 0.0271 0.4433 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.043 0.043
Trichomonas vaginalis galactokinase, putative 0.0271 0.4433 0.4433
Loa Loa (eye worm) hypothetical protein 0.0271 0.4433 0.531
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0025 0.0168 0.5
Echinococcus granulosus galactokinase 0.0271 0.4433 0.4341
Trichomonas vaginalis galactokinase, putative 0.0271 0.4433 0.4433
Leishmania major homoserine kinase, putative 0.0271 0.4433 0.3273
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0211 0.0101
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0025 0.0168 0.0005

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibition of AKT1 after 90 mins by IMAP assay ChEMBL. 20481595
IC50 (binding) = 0.31 uM Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA ChEMBL. 20481595

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

1 literature reference was collected for this gene.

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