TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.323 | Formula: C18H18BrN3O2S
H donors: 0 H acceptors: 1 LogP: 4.84 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C/N=c/1\nc(n(s1)c1ccccc1)c1ccccc1.Br
InChi: 1S/C18H17N3O2S.BrH/c1-2-23-16(22)13-19-18-20-17(14-9-5-3-6-10-14)21(24-18)15-11-7-4-8-12-15;/h3-12H,2,13H2,1H3;1H/b19-18+;
InChiKey: LYILKDDTRUIVIP-LTRPLHCISA-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
Giardia lamblia	Kinase, CMGC GSK	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 falciparum	glycogen synthase kinase 3	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
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
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, 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 berghei	glycogen synthase kinase 3, putative	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
Cryptosporidium hominis	hypothetical protein	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
Neospora caninum	hypothetical protein	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
Leishmania mexicana	protein kinase, putative,glycogen synthase kinase, 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
Brugia malayi	intracellular 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
Echinococcus granulosus	glycogen synthase kinase 3 beta	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
Leishmania braziliensis	protein kinase, putative,glycogen synthase kinase, 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
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
Giardia lamblia	Kinase, CMGC GSK	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 infantum	glycogen synthase kinase 3	Get druggable targets OG5_126888	All targets in OG5_126888
Onchocerca volvulus		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
Entamoeba histolytica	protein kinase domain containing 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
Echinococcus multilocularis	glycogen synthase kinase 3 beta	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
Candida albicans	hypothetical 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

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
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.1082	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0677	0.6205	0.6026
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0241	0.2124	0.2124
Trypanosoma brucei	protein kinase, putative	0.0062	0.0451	0.0451
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0062	0.0451	0.0451
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0677	0.6205	0.6026
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0241	0.2124	0.2124
Giardia lamblia	Kinase, CMGC GSK	0.0062	0.0451	1
Schistosoma mansoni	hypothetical protein	0.0677	0.6205	1
Leishmania major	hypothetical protein, conserved	0.0241	0.2124	0.2124
Onchocerca volvulus		0.0241	0.2124	0.2907
Brugia malayi	intracellular kinase	0.0062	0.0451	0.0451
Leishmania major	hypothetical protein, conserved	0.0241	0.2124	0.2124
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0677	0.6205	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0014	0	0.5
Onchocerca volvulus		0.0241	0.2124	0.2907
Brugia malayi	SWIB/MDM2 domain containing protein	0.0677	0.6205	0.6205
Echinococcus multilocularis	mitogen activated protein kinase 11	0.1082	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0677	0.6205	1
Schistosoma mansoni	hypothetical protein	0.0677	0.6205	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0241	0.2124	0.1752
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0241	0.2124	0.2124
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0241	0.2124	0.2907
Echinococcus multilocularis	SWI:SNF matrix associated	0.0677	0.6205	0.6026
Schistosoma mansoni	TRABID protein (C64 family)	0.0241	0.2124	0.3394
Trypanosoma brucei	hypothetical protein, conserved	0.0241	0.2124	0.2124
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0241	0.2124	0.2124
Echinococcus multilocularis	SWI:SNF matrix associated	0.0677	0.6205	0.6026
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0241	0.2124	0.2907
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0677	0.6205	1
Leishmania major	hypothetical protein, conserved	0.0241	0.2124	0.2124
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0677	0.6205	1
Chlamydia trachomatis	SWIB complex protein	0.0677	0.6205	0.5
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0241	0.2124	0.2907
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0062	0.0451	0.0451
Entamoeba histolytica	protein kinase, putative	0.0062	0.0451	0.5
Schistosoma mansoni	brg-1 associated factor	0.0677	0.6205	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0241	0.2124	0.2124
Leishmania major	hypothetical protein, conserved	0.0241	0.2124	0.2124
Loa Loa (eye worm)	hypothetical protein	0.0241	0.2124	0.2124
Brugia malayi	YY1-associated factor 2	0.0241	0.2124	0.2124
Echinococcus multilocularis	ring and YY1 binding protein	0.0241	0.2124	0.1752
Schistosoma mansoni	zinc finger protein	0.0241	0.2124	0.3394
Trypanosoma cruzi	hypothetical protein, conserved	0.0241	0.2124	0.2124
Loa Loa (eye worm)	hypothetical protein	0.0241	0.2124	0.2124
Onchocerca volvulus		0.0677	0.6205	1
Onchocerca volvulus		0.0241	0.2124	0.2907
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0241	0.2124	0.2124
Echinococcus granulosus	mitogen activated protein kinase 14	0.1082	1	1
Brugia malayi	brahma associated protein 60 kDa	0.0677	0.6205	0.6205
Echinococcus granulosus	mitogen activated protein kinase 11	0.1082	1	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.1082	1	1
Schistosoma mansoni	hypothetical protein	0.0677	0.6205	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0241	0.2124	0.2124
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0062	0.0451	0.0685
Trichomonas vaginalis	conserved hypothetical protein	0.0677	0.6205	1
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.0451	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0241	0.2124	0.2124
Loa Loa (eye worm)	hypothetical protein	0.0241	0.2124	0.2124
Toxoplasma gondii	ran binding protein	0.0241	0.2124	0.2907
Trypanosoma brucei	hypothetical protein, conserved	0.0241	0.2124	0.2124
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.1082	1	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0241	0.2124	0.1752
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0062	0.0451	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0241	0.2124	0.2124
Echinococcus multilocularis	mitogen activated protein kinase 14	0.1082	1	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0062	0.0451	0.0451
Echinococcus granulosus	ring and YY1 binding protein	0.0241	0.2124	0.1752
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0677	0.6205	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0241	0.2124	0.2124
Onchocerca volvulus		0.0241	0.2124	0.2907
Brugia malayi	brahma associated protein 60 kDa	0.0677	0.6205	0.6205
Entamoeba histolytica	protein kinase domain containing protein	0.0062	0.0451	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0677	0.6205	0.6026
Trypanosoma cruzi	hypothetical protein, conserved	0.0241	0.2124	0.2124
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0241	0.2124	0.1752
Giardia lamblia	Kinase, CMGC GSK	0.0062	0.0451	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.1082	1	1
Schistosoma mansoni	fusion	0.0241	0.2124	0.3394
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0241	0.2124	0.2124
Echinococcus multilocularis	mitogen activated protein kinase 11	0.1082	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0677	0.6205	0.5
Leishmania major	hypothetical protein, conserved	0.0241	0.2124	0.2124
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0241	0.2124	0.2124
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0241	0.2124	0.1752
Loa Loa (eye worm)	hypothetical protein	0.0241	0.2124	0.2124
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0677	0.6205	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0241	0.2124	0.2124
Loa Loa (eye worm)	brahma associated protein	0.0677	0.6205	0.6205
Echinococcus multilocularis	SWI:SNF matrix associated	0.0677	0.6205	0.6026
Schistosoma mansoni	hypothetical protein	0.0241	0.2124	0.3394
Schistosoma mansoni	RNA binding protein	0.0241	0.2124	0.3394
Echinococcus multilocularis	zinc finger protein Ran binding	0.0241	0.2124	0.1752
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0241	0.2124	0.2124
Trypanosoma cruzi	hypothetical protein, conserved	0.0241	0.2124	0.2124
Echinococcus granulosus	zinc finger protein Ran binding	0.0241	0.2124	0.1752
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.1082	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0677	0.6205	0.6205
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.1082	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 uM	Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP	ChEMBL.	22257026
Inhibition (binding)	> 60 %	Inhibition of human recombinant GSK3beta at 10 uM after 30 mins by luminescence assay in presence of ATP	ChEMBL.	22257026

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

ChEMBL: CHEMBL2024360

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 1640709