TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 400.834 | Formula: C20H18ClFN4O2
H donors: 0 H acceptors: 2 LogP: 1.92 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)[C@@H]1OCCN(C1)c1nc(cc(=O)n1C)c1ccncc1Cl
InChi: 1S/C20H18ClFN4O2/c1-25-19(27)10-17(15-6-7-23-11-16(15)21)24-20(25)26-8-9-28-18(12-26)13-2-4-14(22)5-3-13/h2-7,10-11,18H,8-9,12H2,1H3/t18-/m1/s1
InChiKey: CMWCIFXTPIGFLD-GOSISDBHSA-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
Theileria parva	glycogen synthase 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
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	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, 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
Neospora caninum	hypothetical 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	ko:K08822 glycogen synthase kinase 3 alpha, 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
Plasmodium falciparum	glycogen synthase kinase 3	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
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
Plasmodium berghei	glycogen synthase kinase 3, 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
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
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
Trypanosoma brucei gambiense	protein kinase, putative,glycogen synthase kinase, 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
Babesia bovis	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 donovani	glycogen synthase kinase 3, 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
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
Candida albicans	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 knowlesi	glycogen synthase kinase 3, 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
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
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
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
Cryptosporidium parvum	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0073	0.1249	0.1249
Toxoplasma gondii	heat shock protein HSP90	0.0178	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0178	1	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0142	0.6981	0.5
Echinococcus multilocularis	heat shock protein	0.0178	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.6981	0.6981
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0142	0.6981	0.6981
Mycobacterium ulcerans	heat shock protein 90	0.0142	0.6981	0.5
Echinococcus granulosus	heat shock protein 90	0.0142	0.6981	0.6981
Echinococcus granulosus	heat shock protein 90	0.0178	1	1
Leishmania major	heat shock protein 83-1	0.0178	1	1
Leishmania major	heat shock protein 83-1	0.0178	1	1
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0178	1	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0142	0.6981	0.5
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0178	1	1
Echinococcus multilocularis	endoplasmin	0.0142	0.6981	0.6981
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0073	0.1249	0.1249
Trypanosoma brucei	heat shock protein 90, putative	0.0178	1	1
Schistosoma mansoni	heat shock protein	0.0178	1	1
Plasmodium falciparum	heat shock protein 90	0.0178	1	1
Schistosoma mansoni	heat shock protein	0.0073	0.1249	0.1249
Leishmania major	heat shock protein 83-1	0.0178	1	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0142	0.6981	0.5
Trypanosoma brucei	heat shock protein 90, putative	0.0178	1	1
Plasmodium vivax	heat shock protein 90, putative	0.0073	0.1249	0.1249
Leishmania major	heat shock protein 83-1	0.0178	1	1
Plasmodium falciparum	endoplasmin, putative	0.0109	0.4268	0.4268
Leishmania major	heat shock protein 83-1	0.0178	1	1
Echinococcus multilocularis	heat shock protein 90	0.0142	0.6981	0.6981
Trypanosoma cruzi	heat shock protein 90, putative	0.0105	0.3925	0.3925
Leishmania major	heat shock protein 83-1	0.0178	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0142	0.6981	0.6981
Trypanosoma brucei	heat shock protein 84, putative	0.0073	0.1249	0.1249
Schistosoma mansoni	heat shock protein	0.0178	1	1
Plasmodium vivax	heat shock protein 86, putative	0.0178	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0178	1	1
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0073	0.1249	0.1249
Loa Loa (eye worm)	heat shock protein 75	0.0073	0.1249	0.1249
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.6981	0.6981
Leishmania major	heat shock protein 83-1	0.0178	1	1
Giardia lamblia	Grp94/Hsp90	0.0142	0.6981	0.6981
Entamoeba histolytica	heat shock protein 90, putative	0.0178	1	1
Plasmodium vivax	endoplasmin, putative	0.0178	1	1
Brugia malayi	heat shock protein 90	0.0178	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0142	0.6981	0.6981
Trichomonas vaginalis	endoplasmin, putative	0.0109	0.4268	0.4268
Echinococcus granulosus	heat shock protein	0.0178	1	1
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Loa Loa (eye worm)	endoplasmin	0.0178	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0178	1	1
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Toxoplasma gondii	heat shock protein 75, putative	0.0073	0.1249	0.1249
Trichomonas vaginalis	heat shock protein, putative	0.0073	0.1249	0.1249
Leishmania major	heat shock protein 83-1	0.0178	1	1
Leishmania major	heat shock protein 83-1	0.0178	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.0178	1	1
Echinococcus granulosus	endoplasmin	0.0142	0.6981	0.6981
Leishmania major	heat shock protein 83-1	0.0178	1	1
Plasmodium vivax	heat shock protein, putative	0.0073	0.1249	0.1249
Leishmania major	heat shock protein 83-1	0.0178	1	1
Treponema pallidum	heat shock protein 90	0.0142	0.6981	0.5
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0142	0.6981	0.6981
Leishmania major	heat shock protein, putative	0.0073	0.1249	0.1249
Leishmania major	heat shock protein 83-1	0.0178	1	1
Schistosoma mansoni	endoplasmin	0.0178	1	1
Leishmania major	heat shock protein 83-1	0.0178	1	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.0073	0.1249	0.1249
Entamoeba histolytica	heat shock protein 90, putative	0.0178	1	1
Echinococcus multilocularis	heat shock protein 90	0.0178	1	1
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0109	0.4268	0.4268
Brugia malayi	Hsp90 protein	0.0073	0.1249	0.1249
Plasmodium falciparum	heat shock protein 90, putative	0.0073	0.1249	0.1249
Leishmania major	heat shock protein 83-1	0.0178	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0178	1	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0178	1	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0073	0.1249	1
Plasmodium falciparum	heat shock protein 90, putative	0.0073	0.1249	0.1249
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0178	1	1
Schistosoma mansoni	endoplasmin	0.0178	1	1
Leishmania major	heat shock protein 83-1	0.0178	1	1
Trypanosoma brucei	heat shock protein, putative	0.0178	1	1
Leishmania major	heat shock protein 83-1	0.0178	1	1
Trypanosoma cruzi	heat shock protein, putative	0.0073	0.1249	0.1249
Leishmania major	heat shock protein 83-1	0.0178	1	1
Loa Loa (eye worm)	heat shock protein 90	0.0178	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.6981	0.6981
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.6981	0.6981

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)		Inhibition of recombinant human CYP1A2	ChEMBL.	24176395
IC50 (ADMET)		Inhibition of recombinant human CYP3A4	ChEMBL.	24176395
IC50 (ADMET)		Inhibition of recombinant human CYP2D6	ChEMBL.	24176395
IC50 (binding)	= 430 nM	Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry	ChEMBL.	24176395

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: CHEMBL3091532

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 1823132