TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.892 | Formula: C20H26ClN3O3
H donors: 3 H acceptors: 3 LogP: 3.48 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCCN(C(=O)CNC(=O)c1cc2c([nH]1)ccc(c2)Cl)C1CCCCCC1
InChi: 1S/C20H26ClN3O3/c21-15-7-8-17-14(11-15)12-18(23-17)20(27)22-13-19(26)24(9-10-25)16-5-3-1-2-4-6-16/h7-8,11-12,16,23,25H,1-6,9-10,13H2,(H,22,27)
InChiKey: KGUMFSYEDHFVOC-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	phosphorylase, glycogen, liver	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_126999	All targets in OG5_126999
Onchocerca volvulus	Glycogen phosphorylase homolog	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma mansoni	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Trichomonas vaginalis	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Giardia lamblia	Glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], putative	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], putative	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	Glycosyl transferase family 35	Get druggable targets OG5_126999	All targets in OG5_126999
Trichomonas vaginalis	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Candida albicans	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Loa Loa (eye worm)	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma mansoni	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Brugia malayi	carbohydrate phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Cryptosporidium hominis	glycogen phosphorylase 1	Get druggable targets OG5_126999	All targets in OG5_126999
Chlamydia trachomatis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Entamoeba histolytica	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Candida albicans	hypothetical protein	Get druggable targets OG5_126999	All targets in OG5_126999
Cryptosporidium parvum	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	Glycosyl transferase, family 35	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	Glycogen phosphorylase, brain form, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Entamoeba histolytica	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999

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
Brugia malayi	intracellular kinase	0.0051	0.0367	0.0614
Schistosoma mansoni	ATP-binding cassette transporter	0.0077	0.2213	0.2469
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0077	0.2213	0.2213
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0124	0.5509	0.5509
Schistosoma mansoni	glycogen phosphorylase	0.013	0.5984	0.6678
Echinococcus multilocularis	glycogen phosphorylase	0.013	0.5984	0.5984
Trichomonas vaginalis	glycogen phosphorylase, putative	0.013	0.5984	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0187	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0187	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0187	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0187	1	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0051	0.0367	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0187	1	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.013	0.5984	1
Schistosoma mansoni	glutamate receptor kainate	0.0172	0.8961	1
Echinococcus multilocularis	glycogen phosphorylase	0.013	0.5984	0.5984
Echinococcus granulosus	glutamate receptor 2	0.0092	0.3252	0.3252
Onchocerca volvulus	Glycogen phosphorylase homolog	0.013	0.5984	1
Trypanosoma brucei	protein kinase, putative	0.0051	0.0367	1
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0124	0.5509	0.5509
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0367	0.0614
Schistosoma mansoni	glutamate receptor kainate	0.0172	0.8961	1
Brugia malayi	Glutamate receptor 2 precursor	0.0077	0.2213	0.3698
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0051	0.0367	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0124	0.5509	0.5509
Echinococcus multilocularis	glutamate receptor 2	0.0063	0.1225	0.1225
Echinococcus granulosus	protein kinase shaggy	0.0051	0.0367	0.0367
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0056	0.0733	0.5
Giardia lamblia	Glycogen phosphorylase	0.013	0.5984	1
Plasmodium falciparum	glycogen synthase kinase 3	0.0051	0.0367	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0077	0.2213	0.2213
Entamoeba histolytica	protein kinase domain containing protein	0.0051	0.0367	0.0614
Echinococcus multilocularis	glutamate receptor 2	0.0077	0.2213	0.2213
Brugia malayi	carbohydrate phosphorylase	0.013	0.5984	1
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0051	0.0367	0.0367
Echinococcus granulosus	Glycosyl transferase family 35	0.013	0.5984	0.5984
Schistosoma mansoni	glutamate receptor kainate	0.0077	0.2213	0.2469
Entamoeba histolytica	glycogenphosphorylase, putative	0.0056	0.0733	0.1226
Loa Loa (eye worm)	glutamate receptor 1	0.0077	0.2213	0.3698
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0051	0.0367	0.0367
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0051	0.0367	0.0614
Giardia lamblia	Kinase, CMGC GSK	0.0051	0.0367	0.0614
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0051	0.0367	0.041
Entamoeba histolytica	protein kinase domain containing protein	0.0051	0.0367	0.0614
Schistosoma mansoni	glutamate receptor AMPA	0.0077	0.2213	0.2469
Echinococcus granulosus	glycogen phosphorylase	0.013	0.5984	0.5984
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0092	0.3252	0.3252
Echinococcus multilocularis	Glycosyl transferase, family 35	0.013	0.5984	0.5984
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0056	0.0733	0.5
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0092	0.3252	0.3252
Echinococcus multilocularis	NMDA receptor	0.0124	0.5509	0.5509
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0051	0.0367	0.0614
Echinococcus multilocularis	protein kinase shaggy	0.0051	0.0367	0.0367
Schistosoma mansoni	glutamate receptor NMDA	0.0077	0.2213	0.2469
Echinococcus granulosus	glutamate receptor 2	0.0063	0.1225	0.1225
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0051	0.0367	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0367	0.0614
Schistosoma mansoni	glycogen phosphorylase	0.013	0.5984	0.6678
Brugia malayi	Glutamate receptor 1 precursor	0.0077	0.2213	0.3698
Schistosoma mansoni	glutamate receptor NMDA	0.0092	0.3252	0.3629
Loa Loa (eye worm)	glutamate receptor 2	0.0077	0.2213	0.3698
Entamoeba histolytica	glycogen phosphorylase, putative	0.0056	0.0733	0.1226
Entamoeba histolytica	protein kinase, putative	0.0051	0.0367	0.0614
Echinococcus granulosus	glycogen phosphorylase	0.013	0.5984	0.5984
Echinococcus multilocularis	glutamate receptor 2	0.0092	0.3252	0.3252
Giardia lamblia	Kinase, CMGC GSK	0.0051	0.0367	0.0614
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0051	0.0367	1
Loa Loa (eye worm)	glycogen phosphorylase	0.013	0.5984	1
Chlamydia trachomatis	glycogen phosphorylase	0.013	0.5984	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0124	0.5509	0.5509
Entamoeba histolytica	glycogen phosphorylase, putative	0.013	0.5984	1
Trichomonas vaginalis	glycogen phosphorylase, putative	0.013	0.5984	1
Schistosoma mansoni	glycogen phosphorylase	0.0056	0.0733	0.0818
Entamoeba histolytica	glycogen phosphorylase, putative	0.0056	0.0733	0.1226
Schistosoma mansoni	glutamate receptor AMPA	0.0077	0.2213	0.2469

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.03 uM	Inhibitory concentration against glycogen phosphorylase	ChEMBL.	15603973
IC50 (binding)	= 0.03 uM	Inhibitory concentration against glycogen phosphorylase	ChEMBL.	15603973
IC50 (functional)	= 2.3 uM	Inhibitory concentration against human SK-Hep-1 cells (hepatoma cell line)	ChEMBL.	15603973
IC50 (functional)	= 2.3 uM	Inhibitory concentration against human SK-Hep-1 cells (hepatoma cell line)	ChEMBL.	15603973

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15603973

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: CHEMBL425526

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 316498