TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 300.371 | Formula: C18H21FN2O
H donors: 1 H acceptors: 1 LogP: 3.22 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(F)ccc1c1nccc(c1)CNC1CCCC1
InChi: 1S/C18H21FN2O/c1-22-18-11-14(19)6-7-16(18)17-10-13(8-9-20-17)12-21-15-4-2-3-5-15/h6-11,15,21H,2-5,12H2,1H3
InChiKey: JLVIGDFBOJCXJJ-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	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Rattus norvegicus	Glutamate [NMDA] receptor subunit epsilon 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative	Get druggable targets OG5_129290	All targets in OG5_129290
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_129290	All targets in OG5_129290
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	glutamate NMDA receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858

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 multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.5357	0.5357
Schistosoma mansoni	glutamate receptor NMDA	0.0014	0.0547	0.0547
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0014	0.0547	0.0547
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0014	0.0547	0.0547
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0014	0.0547	0.0547
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0076	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.5265	0.9828
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.5357	1
Echinococcus granulosus	nmda type glutamate receptor	0.0032	0.3348	0.3348
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.5357	0.5357
Echinococcus multilocularis	lamin	0.0027	0.2535	0.2535
Echinococcus multilocularis	nmda type glutamate receptor	0.0032	0.3348	0.3348
Onchocerca volvulus		0.0027	0.2535	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0014	0.0547	0.0547
Echinococcus granulosus	intermediate filament protein	0.0027	0.2535	0.2535
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.5357	0.5357
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.5357	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0437	0.0816
Echinococcus multilocularis	glutamate receptor 2	0.0014	0.0547	0.0547
Chlamydia trachomatis	glutamine binding protein	0.0023	0.1982	0.5
Echinococcus multilocularis	lamin dm0	0.0027	0.2535	0.2535
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0014	0.0547	0.0547
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0014	0.0547	0.0547
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0446	0.0833
Echinococcus multilocularis	musashi	0.0027	0.2535	0.2535
Loa Loa (eye worm)	hypothetical protein	0.0027	0.2535	0.4732
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0023	0.1982	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.5265	0.5265
Schistosoma mansoni	lamin	0.0027	0.2535	0.2535
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.4818	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.5357	0.5357
Schistosoma mansoni	intermediate filament proteins	0.0027	0.2535	0.2535
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0446	0.0446
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.5357	0.5357
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.5888	0.5888
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0446	0.0446
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0437	0.0437
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.2535	0.4732
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0652	0.1218
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0446	0.0833
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.5265	0.9828
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.5265	0.5265
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.3348	0.3348
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0023	0.1982	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.5888	0.5888
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0023	0.1982	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.5357	0.5357
Echinococcus granulosus	lamin	0.0027	0.2535	0.2535
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.2535	0.4732
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0446	0.0446
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0023	0.1982	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0446	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0363	0.0678
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0023	0.1982	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0446	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0363	0.0678
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0446	0.0446
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0014	0.0547	0.0547
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.5357	0.5357
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.2535	0.4732
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0039	0.4369	0.8155
Brugia malayi	intermediate filament protein	0.0027	0.2535	0.4732
Onchocerca volvulus		0.0027	0.2535	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0652	0.1218
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.4818	0.5
Echinococcus granulosus	lamin dm0	0.0027	0.2535	0.2535
Echinococcus granulosus	glutamate receptor 2	0.0014	0.0547	0.0547
Schistosoma mansoni	glutamate receptor NMDA	0.0076	1	1
Schistosoma mansoni	lamin	0.0027	0.2535	0.2535
Loa Loa (eye worm)	hypothetical protein	0.0026	0.2461	0.4593
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0014	0.0547	0.0547

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.85 uM	Inhibition of human ERG expressed in CHOK1 cells electrophysiology study	ChEMBL.	21524576
Ki (binding)	= 8900 nM	Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane	ChEMBL.	21524576

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: CHEMBL1779006

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 1555543