Detailed information for compound 1054874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.472 | Formula: C24H23N5O2
  • H donors: 1 H acceptors: 3 LogP: 2.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)n1ccc2c1cccn2)C
  • InChi: 1S/C24H23N5O2/c1-27(2)12-6-13-28-15-17(16-7-3-4-8-19(16)28)21-22(24(31)26-23(21)30)29-14-10-18-20(29)9-5-11-25-18/h3-5,7-11,14-15H,6,12-13H2,1-2H3,(H,26,30,31)
  • InChiKey: AYNGABNXYBWCBY-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 glycogen synthase kinase 3 beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 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
Trypanosoma congolense protein kinase, putative 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
Babesia bovis protein kinase domain containing protein 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
Plasmodium berghei glycogen synthase kinase 3, 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
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, 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
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative 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
Plasmodium falciparum glycogen synthase kinase 3 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 Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis glycogen synthase kinase 3 beta 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
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus glycogen synthase kinase 3 beta 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
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888

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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.2982 0.5702
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.2094 0.172
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.2224 0.4254
Echinococcus multilocularis protein kinase shaggy 0.0058 0.8963 0.8908
Brugia malayi hypothetical protein 0.0025 0.3039 0.1898
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.3264 0.6242
Entamoeba histolytica protein kinase, putative 0.0058 0.8963 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.5229 1
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.8963 0.5
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0058 0.8963 0.8908
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0058 0.8963 0.8908
Onchocerca volvulus 0.0058 0.8963 1
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.5229 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.2982 0.4065
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0027 0.3264 0.6242
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.8963 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0027 0.3264 0.481
Mycobacterium ulcerans thioesterase 0.0021 0.2224 0.2064
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.8963 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.2982 0.1832
Brugia malayi RNA recognition motif domain containing protein 0.0064 1 1
Echinococcus granulosus tar DNA binding protein 0.0064 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0058 0.8963 1
Giardia lamblia Kinase, CMGC GSK 0.0058 0.8963 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0027 0.3264 0.481
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.1386 0.0791
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.3039 0.2651
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.2683 0.5131
Onchocerca volvulus 0.0044 0.6347 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.2982 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.1702 0.3255
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.2154 0.4119
Brugia malayi TAR-binding protein 0.0064 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.2094 0.172
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.8963 0.8905
Loa Loa (eye worm) TAR-binding protein 0.0064 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0058 0.8963 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0275 0.0527
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.2683 0.2276
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.8963 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.2982 0.4065
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0984 0.0482
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.1021 0.1953
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.2982 0.5702
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.1672 0.114
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.6629 0.6283
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.2224 0.2064
Mycobacterium leprae Probable polyketide synthase Pks1 0.0027 0.3264 0.481
Mycobacterium ulcerans polyketide synthase 0.0027 0.3264 0.481
Loa Loa (eye worm) fatty acid synthase 0.0025 0.2921 0.2527
Mycobacterium ulcerans polyketide synthase 0.0025 0.2982 0.4065
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.2842 0.5436
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.705 0.6567
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.3039 0.28
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0058 0.8963 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.2094 0.172
Trypanosoma brucei protein kinase, putative 0.0058 0.8963 1
Echinococcus multilocularis tar DNA binding protein 0.0064 1 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0027 0.3264 0.6242
Toxoplasma gondii type I fatty acid synthase, putative 0.0027 0.3264 0.3074
Echinococcus granulosus protein kinase shaggy 0.0058 0.8963 0.8908
Loa Loa (eye worm) RNA binding protein 0.0064 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.2982 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.2982 0.4065
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.8963 0.8905
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0058 0.8963 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0058 0.8963 0.8908
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.2982 0.5702
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.3264 0.481
Brugia malayi intracellular kinase 0.0058 0.8963 0.8793
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.5229 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0058 0.8963 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.2842 0.5436
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.2982 0.4065
Loa Loa (eye worm) hypothetical protein 0.0042 0.6071 0.5852
Giardia lamblia Kinase, CMGC GSK 0.0058 0.8963 0.5
Mycobacterium ulcerans thioesterase TesA 0.0021 0.2224 0.2064
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.5229 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2683 0.1484
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.3264 0.481

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.58 uM Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3) ChEMBL. 19481464

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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