Detailed information for compound 1982423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.557 | Formula: C29H27N5O2
  • H donors: 1 H acceptors: 3 LogP: 5.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)COc1ccn2c(n1)nc(c2c1ccccc1)c1ccc(cc1)C1(N)CCC1
  • InChi: 1S/C29H27N5O2/c1-35-24-13-8-20(18-31-24)19-36-25-14-17-34-27(22-6-3-2-4-7-22)26(33-28(34)32-25)21-9-11-23(12-10-21)29(30)15-5-16-29/h2-4,6-14,17-18H,5,15-16,19,30H2,1H3
  • InChiKey: GHEHSCYHOBFXLO-UHFFFAOYSA-N  

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 No references
Homo sapiens v-akt murine thymoma viral oncogene homolog 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nervana 2 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
Echinococcus multilocularis Glutaredoxin protein 5 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 multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 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
Schistosoma japonicum RAC serine/threonine-protein kinase, putative 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
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
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 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
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated 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 nervana 2 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
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
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
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase 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
Trypanosoma cruzi rac serine-threonine 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
Schistosoma mansoni 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
Plasmodium falciparum RAC-beta serine/threonine 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
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
Plasmodium yoelii kinase Akt/PKB-related 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/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
Trichomonas vaginalis AGC family protein kinase 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
Trypanosoma cruzi rac serine-threonine 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
Trichomonas vaginalis AGC family 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
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
Trichomonas vaginalis AGC family protein kinase 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
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) 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
Echinococcus granulosus serine threonine protein kinase nrc 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
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative 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
Loa Loa (eye worm) hypothetical protein 0.0108 0.323 0.323
Trichomonas vaginalis AGC family protein kinase 0.009 0.251 1
Giardia lamblia Kinase, AGC PKA 0.0058 0.1179 0.5
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0058 0.1179 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.323 0.323
Trichomonas vaginalis AGC family protein kinase 0.009 0.251 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.009 0.251 0.251
Echinococcus multilocularis nervana 2 0.0058 0.1152 0.1152
Entamoeba histolytica protein kinase 2, putative 0.0058 0.1179 0.4697
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0058 0.1179 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.009 0.251 0.5
Echinococcus granulosus serine threonine protein kinase nrc 0.0058 0.1179 0.1179
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0061 0.1282 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0058 0.1152 0.1152
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0088 0.2407 0.2407
Entamoeba histolytica protein kinase, putative 0.009 0.251 1
Echinococcus multilocularis nervana 2 0.0058 0.1152 0.1152
Echinococcus granulosus serine/threonine protein kinase 0.0061 0.1282 0.1282
Trichomonas vaginalis AGC family protein kinase 0.009 0.251 1
Brugia malayi Protein kinase domain containing protein 0.009 0.251 0.6403
Trichomonas vaginalis AGC family protein kinase 0.009 0.251 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.027 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0061 0.1282 0.5109
Onchocerca volvulus Phospholipase A2 homolog 0.0108 0.323 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0061 0.1282 0.1282
Trichomonas vaginalis AGC family protein kinase 0.009 0.251 1
Schistosoma mansoni serine/threonine-protein kinase 0.0061 0.1282 0.1282
Brugia malayi hypothetical protein 0.0124 0.392 1
Echinococcus granulosus nervana 2 0.0058 0.1152 0.1152
Trichomonas vaginalis AGC family protein kinase 0.0033 0.0103 0.0411
Toxoplasma gondii AGC kinase 0.0088 0.2407 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0058 0.1152 0.1152
Onchocerca volvulus Phospholipase A2 homolog 0.0108 0.323 0.5
Brugia malayi Phospholipase A2 family protein 0.0108 0.323 0.824
Trichomonas vaginalis AGC family protein kinase 0.009 0.251 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0058 0.1179 0.1179
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0058 0.1179 0.1179
Echinococcus multilocularis leukotriene A 4 hydrolase 0.027 1 1
Echinococcus granulosus nervana 2 0.0058 0.1152 0.1152
Entamoeba histolytica PH domain containing protein kinase, putative 0.0061 0.1282 0.5109
Trichomonas vaginalis AGC family protein kinase 0.009 0.251 1
Echinococcus granulosus Glutaredoxin protein 5 0.0058 0.1152 0.1152
Brugia malayi p70 ribosomal S6 kinase beta 0.0088 0.2407 0.614
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0058 0.1152 0.1152
Entamoeba histolytica protein kinase, putative 0.009 0.251 1
Trypanosoma cruzi Protein kinase B 0.0061 0.1282 1
Entamoeba histolytica protein kinase, putative 0.0088 0.2407 0.9589
Echinococcus multilocularis rac serine:threonine kinase 0.0061 0.1282 0.1282

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 38 nM BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt2 in the assay was adjusted depending of the activity of the enzyme lot. ChEMBL. No reference
IC50 (binding) = 38 nM BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt2 in the assay was adjusted depending of the activity of the enzyme lot. ChEMBL. No reference
IC50 (binding) = 221 nM BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot. ChEMBL. No reference
IC50 (binding) = 221 nM BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot. 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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