TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.454 | Formula: C21H24N6O2
H donors: 1 H acceptors: 4 LogP: 2.33 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1onc(n1)c1cccnc1)NCCCN1CCN(CC1)c1ccccc1
InChi: 1S/C21H24N6O2/c28-20(21-24-19(25-29-21)17-6-4-9-22-16-17)23-10-5-11-26-12-14-27(15-13-26)18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15H2,(H,23,28)
InChiKey: RSWALCACPGXPHP-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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
Leishmania braziliensis	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
Cryptosporidium parvum	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
Loa Loa (eye worm)	CMGC/GSK protein kinase	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 japonicum	ko:K08822 glycogen synthase kinase 3 alpha, putative	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
Trypanosoma brucei	protein kinase, 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
Entamoeba histolytica	protein kinase domain containing 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 brucei gambiense	protein kinase, putative,glycogen synthase kinase, 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
Giardia lamblia	Kinase, CMGC GSK	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
Candida albicans	hypothetical protein	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
Plasmodium falciparum	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
Entamoeba histolytica	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
Neospora caninum	hypothetical protein	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
Theileria parva	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 berghei	glycogen synthase kinase 3, putative	Get druggable targets OG5_126888	All targets in OG5_126888
Brugia malayi	intracellular 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
Cryptosporidium hominis	hypothetical protein	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 mexicana	protein kinase, putative,glycogen synthase 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
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	Get druggable targets OG5_126888	All targets in OG5_126888
Onchocerca volvulus		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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0027	0.0339	0.0342
Echinococcus multilocularis	endoplasmin	0.0043	0.138	0.203
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.2395	0.4053
Loa Loa (eye worm)	heat shock protein 75	0.003	0.0551	0.1008
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0104	0.5469	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.003	0.0551	0.1034
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0039	0.1129	0.1541
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0058	0.2395	0.4008
Brugia malayi	intracellular kinase	0.0058	0.2395	0.4379
Trypanosoma cruzi	heat shock protein 90, putative	0.0039	0.1129	0.1141
Toxoplasma gondii	heat shock protein 90, putative	0.0046	0.1566	0.127
Echinococcus granulosus	tar DNA binding protein	0.0063	0.2722	0.4646
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0027	0.0339	0.0342
Loa Loa (eye worm)	endoplasmin	0.0046	0.1566	0.2863
Schistosoma mansoni	heat shock protein	0.0046	0.1566	0.2392
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2722	0.4646
Plasmodium vivax	heat shock protein 86, putative	0.0046	0.1566	0.127
Schistosoma mansoni	endoplasmin	0.0046	0.1566	0.2392
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0058	0.2395	0.2421
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.2722	0.4646
Trypanosoma brucei	hypothetical protein, conserved	0.0027	0.0339	0.0342
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0104	0.5469	1
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.1566	0.1583
Trichomonas vaginalis	endoplasmin, putative	0.0033	0.0737	0.0845
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Echinococcus granulosus	protein kinase shaggy	0.0058	0.2395	0.4008
Trypanosoma cruzi	hypothetical protein, conserved	0.0027	0.0339	0.0342
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.2395	0.4053
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0058	0.2395	0.2128
Trichomonas vaginalis	heat shock protein, putative	0.0046	0.1566	0.2449
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Leishmania major	protein farnesyltransferase alpha subunit, putative	0.0027	0.0339	0.0342
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0171	0.9894	1
Trypanosoma brucei	protein farnesyltransferase alpha subunit, putative	0.0027	0.0339	0.0342
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0027	0.0339	0.0619
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0171	0.9894	1
Echinococcus granulosus	heat shock protein	0.0046	0.1566	0.2392
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0058	0.2395	0.2128
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0077	0.3673	0.6526
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.1129	0.1141
Echinococcus granulosus	heat shock protein 90	0.0046	0.1566	0.2392
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.2722	0.4978
Treponema pallidum	heat shock protein 90	0.0043	0.138	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.1566	0.2392
Brugia malayi	TAR-binding protein	0.0063	0.2722	0.4978
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2722	0.4646
Giardia lamblia	Kinase, CMGC GSK	0.0058	0.2395	0.4008
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0171	0.9894	1
Plasmodium falciparum	endoplasmin, putative	0.0033	0.0737	0.045
Giardia lamblia	Kinase, CMGC GSK	0.0058	0.2395	0.4008
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.2722	0.4978
Schistosoma mansoni	heat shock protein	0.0046	0.1566	0.2392
Toxoplasma gondii	heat shock protein HSP90	0.0046	0.1566	0.127
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0104	0.5469	1
Plasmodium vivax	endoplasmin, putative	0.0046	0.1566	0.127
Entamoeba histolytica	protein kinase domain containing protein	0.0058	0.2395	0.4008
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.003	0.0551	0.0415
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2722	0.4646
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0027	0.0339	0.0074
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.138	0.209
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0104	0.5469	1
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Echinococcus multilocularis	protein kinase shaggy	0.0058	0.2395	0.4008
Trypanosoma cruzi	Heat shock protein 83, putative	0.0046	0.1566	0.1583
Brugia malayi	Hsp90 protein	0.003	0.0551	0.1008
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Trichomonas vaginalis	heat shock protein, putative	0.0033	0.0737	0.0845
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0043	0.138	0.5
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0058	0.2395	0.4379
Plasmodium falciparum	glycogen synthase kinase 3	0.0058	0.2395	0.216
Plasmodium falciparum	heat shock protein 90	0.0046	0.1566	0.1305
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0171	0.9894	1
Leishmania major	heat shock protein, putative	0.003	0.0551	0.0557
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Trypanosoma cruzi	hypothetical protein, conserved	0.0027	0.0339	0.0342
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0027	0.0339	0.0342
Plasmodium vivax	heat shock protein 90, putative	0.003	0.0551	0.022
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Loa Loa (eye worm)	RNA binding protein	0.0063	0.2722	0.4978
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.1566	0.1583
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0027	0.0339	0.0619
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2722	0.4646
Trypanosoma cruzi	heat shock protein 90, putative	0.0046	0.1566	0.1583
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0171	0.9894	1
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.138	0.209
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0104	0.5469	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.1566	0.1583
Entamoeba histolytica	protein kinase, putative	0.0058	0.2395	0.4008
Onchocerca volvulus		0.0058	0.2395	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0043	0.138	0.5
Mycobacterium ulcerans	heat shock protein 90	0.0043	0.138	0.1395
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0046	0.1566	0.2392
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.2722	0.4978
Trichomonas vaginalis	heat shock protein, putative	0.0039	0.1129	0.1604
Loa Loa (eye worm)	heat shock protein 90	0.0046	0.1566	0.2863
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0058	0.2395	0.4008
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0104	0.5469	1
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0104	0.5469	1
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.1566	0.2392
Trypanosoma cruzi	Protein prenyltransferase alpha subunit repeat, putative	0.0027	0.0339	0.0342
Schistosoma mansoni	heat shock protein	0.003	0.0551	0.0415
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0104	0.5469	1
Brugia malayi	Endoplasmin precursor	0.0046	0.1566	0.2863
Trypanosoma brucei	heat shock protein, putative	0.0046	0.1566	0.1583
Giardia lamblia	Grp94/Hsp90	0.0043	0.138	0.203
Echinococcus multilocularis	heat shock protein	0.0046	0.1566	0.2392
Plasmodium vivax	heat shock protein, putative	0.0173	1	1
Schistosoma mansoni	endoplasmin	0.0046	0.1566	0.2392
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.1566	0.1583
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.003	0.0551	0.0415
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Toxoplasma gondii	hypothetical protein	0.0077	0.3673	0.3452
Toxoplasma gondii	heat shock protein 75, putative	0.003	0.0551	0.022
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0104	0.5469	1
Entamoeba histolytica	90 kDa heat shock protein, putative	0.003	0.0551	0.0415
Trypanosoma brucei	Heat shock protein 83, putative	0.0046	0.1566	0.1583
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Plasmodium falciparum	geranylgeranyl transferase type-2 subunit alpha, putative	0.0027	0.0339	0.004
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0058	0.2395	0.2421
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0027	0.0339	0.0342
Trypanosoma brucei	protein kinase, putative	0.0058	0.2395	0.2421
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0104	0.5469	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2722	0.4646
Brugia malayi	RNA binding protein	0.0063	0.2722	0.4978
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.1566	0.1583
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0058	0.2395	0.4379
Giardia lamblia	Rab geranylgeranyltransferase	0.0104	0.5469	1
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.0104	0.5469	0.531
Echinococcus granulosus	heat shock protein 90	0.0039	0.1129	0.1541
Echinococcus multilocularis	heat shock protein 90	0.0046	0.1566	0.2392
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0039	0.1129	0.1541
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0058	0.2395	0.4008
Trypanosoma cruzi	heat shock protein, putative	0.003	0.0551	0.0557
Brugia malayi	heat shock protein 90	0.0046	0.1566	0.2863
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.0104	0.5469	0.5329
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583
Echinococcus granulosus	endoplasmin	0.0043	0.138	0.203
Toxoplasma gondii	Hsp90 domain-containing protein	0.0173	1	1
Echinococcus multilocularis	heat shock protein 90	0.0039	0.1129	0.1541
Trypanosoma brucei	heat shock protein 84, putative	0.003	0.0551	0.0557
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0043	0.138	0.1395
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0171	0.9894	1
Entamoeba histolytica	protein kinase domain containing protein	0.0058	0.2395	0.4008
Leishmania major	heat shock protein 83-1	0.0046	0.1566	0.1583

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.86 uM	Inhibition of GSK3beta (unknown origin) assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP	ChEMBL.	18502121
IC50 (binding)	= 0.86 uM	Inhibition of GSK3beta (unknown origin) assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP	ChEMBL.	18502121

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

No external resources registered 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.

Detailed information for compound 509105