Detailed information for compound 1088565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.572 | Formula: C29H28N6O2
  • H donors: 4 H acceptors: 2 LogP: 4.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H](Cc1c[nH]c2c1cccc2)COc1cc(c2ccc3c(c2)c(C)n[nH]3)c(nc1N)c1ccoc1C
  • InChi: 1S/C29H28N6O2/c1-16-23-12-18(7-8-26(23)35-34-16)24-13-27(29(31)33-28(24)21-9-10-36-17(21)2)37-15-20(30)11-19-14-32-25-6-4-3-5-22(19)25/h3-10,12-14,20,32H,11,15,30H2,1-2H3,(H2,31,33)(H,34,35)/t20-/m0/s1
  • InChiKey: NNIFDNQGXRCFDV-FQEVSTJZSA-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 3 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References
Homo sapiens glycogen synthase kinase 3 beta Starlite/ChEMBL References
Homo sapiens v-akt murine thymoma viral oncogene homolog 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis 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
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, 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 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
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), 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
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica PH domain containing protein 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
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum RAC-beta 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
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi rac serine-threonine kinase, putative 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
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans protein kinase 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
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus Glutaredoxin protein 5 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 multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium berghei rac-beta serine/threonine protein kinase, 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
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
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 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
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica PH domain containing protein kinase, putative 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) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica 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
Entamoeba histolytica protein 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
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
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
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine-protein kinase 0.0089 0.6506 1
Echinococcus granulosus Glutaredoxin protein 5 0.0083 0.5971 0.8581
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0355 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0355 0.0355
Echinococcus granulosus nervana 2 0.0083 0.5971 0.8581
Trichomonas vaginalis AGC family protein kinase 0.0131 1 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0355 0.0355
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0355 0.0355
Echinococcus granulosus serine/threonine protein kinase 0.0089 0.6506 1
Entamoeba histolytica protein kinase, putative 0.0131 1 1
Trichomonas vaginalis AGC family protein kinase 0.0044 0.2739 0.0167
Entamoeba histolytica PH domain containing protein kinase, putative 0.0089 0.6506 0.5188
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0059 0.4016 0.339
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0044 0.2739 0.2739
Loa Loa (eye worm) AGC/PKN protein kinase 0.0044 0.2739 0.2739
Brugia malayi intracellular kinase 0.0059 0.4016 0.3796
Trypanosoma brucei rac serine-threonine kinase, putative 0.0131 1 1
Trichomonas vaginalis AGC family protein kinase 0.0049 0.315 0.0724
Trichomonas vaginalis AGC family protein kinase 0.0044 0.2739 0.0167
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.4016 0.1759
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0044 0.2739 0.2739
Trichomonas vaginalis AGC family protein kinase 0.0131 1 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0044 0.2739 0.2739
Echinococcus multilocularis Glutaredoxin protein 5 0.0083 0.5971 0.8581
Echinococcus multilocularis nervana 2 0.0083 0.5971 0.8581
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0044 0.2739 0.2739
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.4016 0.1759
Echinococcus granulosus protein kinase shaggy 0.0059 0.4016 0.339
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0059 0.4016 1
Toxoplasma gondii AGC kinase 0.0126 0.9589 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0084 0.6095 0.8908
Trichomonas vaginalis AGC family protein kinase 0.0044 0.2739 0.0167
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0084 0.6095 1
Trichomonas vaginalis AGC family protein kinase 0.0131 1 1
Entamoeba histolytica protein kinase, putative 0.0059 0.4016 0.1759
Onchocerca volvulus 0.0059 0.4016 0.5
Entamoeba histolytica protein kinase, putative 0.0126 0.9589 0.9433
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0084 0.6095 0.8908
Brugia malayi protein kinase C II. 0.0044 0.2739 0.2472
Echinococcus multilocularis nervana 2 0.0083 0.5971 0.8581
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0059 0.4016 0.339
Trypanosoma brucei protein kinase, putative 0.0059 0.4016 0.3796
Entamoeba histolytica protein kinase, putative 0.0131 1 1
Trichomonas vaginalis AGC family protein kinase 0.0131 1 1
Trichomonas vaginalis AGC family protein kinase 0.0131 1 1
Echinococcus multilocularis rac serine:threonine kinase 0.0089 0.6506 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.4016 0.4016
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0083 0.5971 0.8581
Loa Loa (eye worm) hypothetical protein 0.0044 0.2739 0.2739
Brugia malayi Protein kinase domain containing protein 0.0044 0.2739 0.2472
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0059 0.4016 0.339
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0083 0.5971 0.8581
Trichomonas vaginalis AGC family protein kinase 0.0131 1 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0126 0.9589 0.9573
Giardia lamblia Kinase, AGC PKA 0.0084 0.6095 1
Entamoeba histolytica protein kinase 2, putative 0.0084 0.6095 0.4621
Echinococcus granulosus nervana 2 0.0083 0.5971 0.8581
Entamoeba histolytica PH domain containing protein kinase, putative 0.0089 0.6506 0.5188
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.4016 0.4016
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0126 0.9589 0.9589
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.4016 0.1896
Schistosoma mansoni serine/threonine-protein kinase 0.0089 0.6506 1
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.4016 0.1896
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0044 0.2739 0.2739
Trypanosoma cruzi Protein kinase B 0.0089 0.6506 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0084 0.6095 1
Trichomonas vaginalis AGC family protein kinase 0.0131 1 1
Echinococcus multilocularis protein kinase shaggy 0.0059 0.4016 0.339
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0089 0.6506 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0059 0.4016 0.5952
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0084 0.6095 0.9331
Loa Loa (eye worm) AGC/AKT protein kinase 0.0131 1 1
Brugia malayi Protein kinase domain containing protein 0.0044 0.2739 0.2472
Brugia malayi Hr1 repeat family protein 0.0044 0.2739 0.2472
Echinococcus granulosus serine threonine protein kinase nrc 0.0084 0.6095 0.8908

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.001 uM Inhibition of human AKT3 ChEMBL. 20006500
IC50 (binding) = 0.003 uM Inhibition of human AKT1 ChEMBL. 20006500
IC50 (binding) = 0.015 uM Inhibition of human AKT2 ChEMBL. 20006500
IC50 (ADMET) = 0.1 uM Inhibition of CYP3A4 ChEMBL. 20006500
IC50 (functional) = 0.2 uM Antiproliferative activity against human BT474 cells ChEMBL. 20006500
IC50 (binding) = 0.22 uM Inhibition of GSK2beta phosphorylation in human BT474 cells ChEMBL. 20006500

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20006500

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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