TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.41 | Formula: C18H25N3O2
H donors: 1 H acceptors: 1 LogP: 2.76 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(c(cc1CCCN(C)C)OC)c1cccc(n1)N
InChi: 1S/C18H25N3O2/c1-21(2)10-6-7-13-11-17(23-4)14(12-16(13)22-3)15-8-5-9-18(19)20-15/h5,8-9,11-12H,6-7,10H2,1-4H3,(H2,19,20)
InChiKey: WXBAABJMRSIIEF-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	nitric oxide synthase 1 (neuronal)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0058	0.0824	0.5
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0058	0.0824	0.3597
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0058	0.0824	0.3597
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.017	0.3832	0.3832
Schistosoma mansoni	ATP-binding cassette transporter	0.0113	0.229	0.5976
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0289	0.6992	0.5
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0058	0.0824	0.3597
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0113	0.229	0.229
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0289	0.6992	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0113	0.229	0.5976
Echinococcus multilocularis	nmda type glutamate receptor	0.0058	0.0824	0.0824
Brugia malayi	Glutamate receptor 1 precursor	0.0113	0.229	1
Brugia malayi	metabotropic glutamate receptor type 2	0.0058	0.0824	0.3597
Echinococcus multilocularis	NMDA receptor	0.0113	0.229	0.229
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.017	0.3832	0.3832
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0401	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0027	0	0.5
Echinococcus granulosus	receptor type guanylyl cyclase	0.0058	0.0824	0.0824
Loa Loa (eye worm)	glutamate receptor	0.0058	0.0824	0.3597
Brugia malayi	Glutamate receptor 2 precursor	0.0113	0.229	1
Echinococcus granulosus	glutamate receptor 2	0.0058	0.0824	0.0824
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0058	0.0824	0.0824
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0113	0.229	0.229
Chlamydia trachomatis	glutamine binding protein	0.0289	0.6992	0.5
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0027	0	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.0058	0.0824	0.0824
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0058	0.0824	0.3597
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0058	0.0824	0.0824
Schistosoma mansoni	metabotropic glutamate receptor	0.0058	0.0824	0.215
Trichomonas vaginalis	sulfite reductase, putative	0.0027	0	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0058	0.0824	0.215
Loa Loa (eye worm)	glutamate receptor 1	0.0113	0.229	1
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0058	0.0824	0.3597
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0058	0.0824	0.0824
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0113	0.229	0.229
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0058	0.0824	0.0824
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.017	0.3832	0.3832
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.017	0.3832	0.3832
Schistosoma mansoni	glutamate receptor AMPA	0.0113	0.229	0.5976
Brugia malayi	Receptor family ligand binding region containing protein	0.0058	0.0824	0.3597
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0113	0.229	0.229
Schistosoma mansoni	tyrosine kinase	0.0058	0.0824	0.215
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0113	0.229	0.229
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	0	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0058	0.0824	0.0824
Loa Loa (eye worm)	glutamate receptor 2	0.0113	0.229	1
Echinococcus granulosus	tyrosine kinase	0.0058	0.0824	0.0824
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0027	0	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.017	0.3832	0.3832
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0289	0.6992	0.5
Brugia malayi	Receptor family ligand binding region containing protein	0.0058	0.0824	0.3597
Schistosoma mansoni	glutamate receptor NMDA	0.0113	0.229	0.5976
Schistosoma mansoni	tyrosine kinase	0.0058	0.0824	0.215
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0058	0.0824	0.3597
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0113	0.229	0.229
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0289	0.6992	1
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0113	0.229	0.229
Echinococcus multilocularis	glutamate receptor 2	0.017	0.3832	0.3832
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.017	0.3832	0.3832
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Brugia malayi	Guanylyl cyclase protein 23	0.0058	0.0824	0.3597
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.017	0.3832	0.3832
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Schistosoma mansoni	glutamate receptor AMPA	0.0113	0.229	0.5976
Echinococcus granulosus	glutamate receptor 2	0.017	0.3832	0.3832
Leishmania major	extracellular receptor, putative	0.0058	0.0824	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0058	0.0824	0.3597
Schistosoma mansoni	hypothetical protein	0.0113	0.229	0.5976
Schistosoma mansoni	glutamate receptor kainate	0.0113	0.229	0.5976
Schistosoma mansoni	glutamate receptor NMDA	0.017	0.3832	1
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0113	0.229	0.229
Schistosoma mansoni	glutamate receptor kainate	0.0113	0.229	0.5976
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Onchocerca volvulus		0.0058	0.0824	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0058	0.0824	0.0824
Entamoeba histolytica	hypothetical protein	0.0058	0.0824	0.5
Trypanosoma cruzi	extracellular receptor, putative	0.0058	0.0824	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0027	0	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0113	0.229	0.229
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0113	0.229	0.229
Echinococcus multilocularis	nmda type glutamate receptor	0.0401	1	1
Onchocerca volvulus		0.0058	0.0824	0.5
Echinococcus multilocularis	tyrosine kinase	0.0058	0.0824	0.0824
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0289	0.6992	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0058	0.0824	0.0824
Schistosoma mansoni	protein kinase	0.0058	0.0824	0.215
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0058	0.0824	0.3597
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0058	0.0824	0.0824
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0824	0.3597
Brugia malayi	hypothetical protein	0.0058	0.0824	0.3597
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.017	0.3832	0.3832

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 200 nM	Inhibitory activity against neuronal nitric oxide synthase in human	ChEMBL.	15357982
IC50 (binding)	= 200 nM	Inhibitory activity against neuronal nitric oxide synthase in human	ChEMBL.	15357982
IC50 (binding)	> 32000 nM	Inhibitory activity against endothelial nitric oxide synthase in human	ChEMBL.	15357982
IC50 (binding)	> 32000 nM	Inhibitory activity against endothelial nitric oxide synthase in human	ChEMBL.	15357982
Ratio (binding)	= 160	Ratio of neuronal nitric oxide synthase to that of endothelial nitric oxide synthase	ChEMBL.	15357982

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: CHEMBL184794

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 323721