Detailed information for compound 930385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.438 | Formula: C21H23N5O4
  • H donors: 3 H acceptors: 4 LogP: 2.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ncoc1c1ccccc1
  • InChi: 1S/C21H23N5O4/c1-29-15-9-7-14(8-10-15)24-20(27)17-16(11-23-26-17)25-21(28)18-19(30-12-22-18)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-10H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t14-,15-
  • InChiKey: MLJSTZOBGVWFLQ-SHTZXODSSA-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 glycogen synthase kinase 3 alpha References
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
Plasmodium falciparum glycogen synthase kinase 3 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
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase 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
Cryptosporidium parvum hypothetical protein 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
Loa Loa (eye worm) CMGC/GSK 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
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular 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 multilocularis glycogen synthase kinase 3 beta 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
Neospora caninum hypothetical protein 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
Plasmodium vivax glycogen synthase kinase 3, putative 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
Giardia lamblia Kinase, CMGC GSK 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
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase 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
Plasmodium berghei glycogen synthase kinase 3, putative 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 knowlesi glycogen synthase kinase 3, 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
Entamoeba histolytica protein kinase domain containing 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
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, 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
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 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
Leishmania donovani 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
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein 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
Trypanosoma brucei gambiense 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
Theileria parva glycogen synthase kinase, putative 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
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.158 1 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.158 1 1
Giardia lamblia Kinase, CMGC GSK 0.0116 0 0.5
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0588 0.3221 0.3221
Entamoeba histolytica protein kinase domain containing protein 0.0116 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0116 0 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.158 1 1
Toxoplasma gondii fructose-bisphospatase I 0.0588 0.3221 0.3221
Plasmodium falciparum glycogen synthase kinase 3 0.0116 0 0.5
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0588 0.3221 0.3221
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.158 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.158 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0116 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0496 0.2595 0.2595
Toxoplasma gondii fructose-bisphospatase II 0.158 1 1
Leishmania major 0.158 1 1
Onchocerca volvulus 0.0116 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0116 0 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.0116 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0496 0.2595 0.2595
Entamoeba histolytica protein kinase, putative 0.0116 0 0.5
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0588 0.3221 0.3221
Echinococcus granulosus fructose 16 bisphosphatase 1 0.158 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.158 1 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0588 0.3221 0.3221
Giardia lamblia Kinase, CMGC GSK 0.0116 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 28 uM Cytotoxicity against human MRC5 cells assessed as growth inhibition after 72 hrs ChEMBL. 25198388
EC50 (functional) > 50 uM Trypanocidal activity against bloodstream stage of Trypanosoma brucei brucei assessed as inhibition of proliferation after 72 hrs ChEMBL. 25198388
IC50 (binding) = 0.005 uM Inhibition of human GSK3 using biotinylated GSP2 substrate by flashplate assay ChEMBL. 25198388
IC50 (binding) = 22 uM Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate ChEMBL. 25198388

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.