TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 299.411 | Formula: C18H25N3O
H donors: 1 H acceptors: 1 LogP: 3.23 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc(c(cc1CCN(C)C)OC)c1cccc(n1)N
InChi: 1S/C18H25N3O/c1-5-13-11-15(16-7-6-8-18(19)20-16)17(22-4)12-14(13)9-10-21(2)3/h6-8,11-12H,5,9-10H2,1-4H3,(H2,19,20)
InChiKey: RVILXWOEUIULFQ-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	nitric oxide synthase 3 (endothelial cell)	Starlite/ChEMBL	References
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
Schistosoma mansoni	hypothetical protein	0.0662	0.3131	0.3131
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.0145	0.5
Echinococcus multilocularis	neurogenic locus protein delta	0.0662	0.3131	0.3108
Loa Loa (eye worm)	animal heme peroxidase	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Schistosoma mansoni	hypothetical protein	0.0662	0.3131	0.3131
Schistosoma mansoni	peroxidasin	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Onchocerca volvulus		0.2049	1	1
Echinococcus granulosus	protein jagged 2	0.0662	0.3131	0.3108
Echinococcus granulosus	protein jagged 2	0.0662	0.3131	0.3108
Brugia malayi	Cadherin domain containing protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	fibropellin Ia	0.0662	0.3131	0.3108
Brugia malayi	EGF-like domain containing protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Schistosoma mansoni	notch	0.0662	0.3131	0.3131
Echinococcus granulosus	fibropellin Ia	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0059	0.0145	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.2049	1	1
Schistosoma mansoni	septate junction protein	0.0662	0.3131	0.3131
Brugia malayi	Animal haem peroxidase family protein	0.2049	1	1
Brugia malayi	EGF-like domain containing protein	0.0662	0.3131	0.3108
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0059	0.0145	1
Loa Loa (eye worm)	animal heme peroxidase	0.2049	1	1
Loa Loa (eye worm)	Notch2	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Schistosoma mansoni	peroxidasin	0.2049	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0059	0.0145	0.0145
Onchocerca volvulus		0.2049	1	1
Brugia malayi	notch-like transmembrane receptor	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0059	0.0145	0.5
Schistosoma mansoni	notch	0.0662	0.3131	0.3131
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Brugia malayi	Cadherin domain containing protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0145	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0059	0.0145	0.5
Echinococcus granulosus	neurogenic locus notch protein	0.0662	0.3131	0.3108
Echinococcus granulosus	peroxidasin	0.2049	1	1
Brugia malayi	Animal haem peroxidase family protein	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0059	0.0145	0.5
Brugia malayi	EGF-like domain containing protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	notch	0.0662	0.3131	0.3108
Brugia malayi	Animal haem peroxidase family protein	0.2049	1	1
Onchocerca volvulus	Peroxidasin homolog	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0037	0.0033	0.0033
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0059	0.0145	0.0112
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0059	0.0145	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Echinococcus granulosus	neurogenic locus notch protein 4	0.0662	0.3131	0.3108
Schistosoma mansoni	hypothetical protein	0.0662	0.3131	0.3131
Brugia malayi	EGF-like domain containing protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Brugia malayi	Animal haem peroxidase family protein	0.2049	1	1
Echinococcus multilocularis	slit 2 protein	0.0662	0.3131	0.3108
Onchocerca volvulus	Peroxidasin homolog	0.2049	1	1
Schistosoma mansoni	hypothetical protein	0.0662	0.3131	0.3131
Onchocerca volvulus	Dual oxidase homolog	0.2049	1	1
Schistosoma mansoni	laminin gamma-3 chain	0.0662	0.3131	0.3131
Schistosoma mansoni	hypothetical protein	0.0662	0.3131	0.3131
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Echinococcus granulosus	neural cadherin	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	protein jagged 1	0.0662	0.3131	0.3108
Echinococcus multilocularis	neurogenic locus notch protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0662	0.3131	0.3108
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0662	0.3131	0.3108
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.0145	0.5
Brugia malayi	flavodoxin family protein	0.0059	0.0145	0.0112
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0059	0.0145	0.0112
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0059	0.0145	0.5
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	neurogenic locus notch protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Schistosoma mansoni	cell polarity protein	0.0662	0.3131	0.3131
Brugia malayi	FAD binding domain containing protein	0.0059	0.0145	0.0112
Brugia malayi	Blistered cuticle protein 3	0.2049	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0059	0.0145	0.5
Brugia malayi	EGF-like domain containing protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0059	0.0145	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Schistosoma mansoni	notch	0.0662	0.3131	0.3131
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Brugia malayi	GCC2 and GCC3 family protein	0.0662	0.3131	0.3108
Brugia malayi	EGF-like domain containing protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0662	0.3131	0.3108
Schistosoma mansoni	notch	0.0662	0.3131	0.3131
Brugia malayi	Delta serrate ligand family protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	neurogenic locus protein delta	0.0662	0.3131	0.3108
Trypanosoma cruzi	p450 reductase, putative	0.0059	0.0145	0.5
Schistosoma mansoni	slit	0.0662	0.3131	0.3131
Echinococcus multilocularis	protein jagged 2	0.0662	0.3131	0.3108
Echinococcus granulosus	delta-like protein 1	0.0662	0.3131	0.3108
Brugia malayi	Calcium binding EGF domain containing protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	neural cadherin	0.0662	0.3131	0.3108
Brugia malayi	Muscle positioning protein 4	0.0662	0.3131	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Loa Loa (eye worm)	animal heme peroxidase	0.2049	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0662	0.3131	0.3108
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.0145	0.5
Giardia lamblia	High cysteine protein	0.0662	0.3131	1
Loa Loa (eye worm)	notch protein	0.0662	0.3131	0.3108
Onchocerca volvulus		0.2049	1	1
Echinococcus granulosus	neurogenic locus protein delta	0.0662	0.3131	0.3108
Onchocerca volvulus	Peroxidase homolog	0.2049	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.0145	0.5
Brugia malayi	Peroxidasin	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.2049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Onchocerca volvulus	Chorion peroxidase homolog	0.2049	1	1
Leishmania major	p450 reductase, putative	0.0059	0.0145	1
Brugia malayi	Animal haem peroxidase family protein	0.2049	1	1
Echinococcus granulosus	notch	0.0662	0.3131	0.3108
Brugia malayi	Calcium binding EGF domain containing protein	0.0662	0.3131	0.3108
Schistosoma mansoni	notch	0.0662	0.3131	0.3131
Echinococcus granulosus	slit 2 protein	0.0662	0.3131	0.3108
Echinococcus granulosus	neurogenic locus notch protein	0.0662	0.3131	0.3108
Schistosoma mansoni	notch	0.0662	0.3131	0.3131
Loa Loa (eye worm)	hypothetical protein	0.0662	0.3131	0.3108
Schistosoma mansoni	hypothetical protein	0.0662	0.3131	0.3131
Echinococcus granulosus	protein jagged 1	0.0662	0.3131	0.3108
Echinococcus granulosus	protein jagged 1	0.0662	0.3131	0.3108
Chlamydia trachomatis	sulfite reductase	0.0037	0.0033	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0059	0.0145	0.0112
Schistosoma mansoni	hypothetical protein	0.0662	0.3131	0.3131
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0662	0.3131	0.3131
Echinococcus multilocularis	peroxidasin	0.2049	1	1
Trichomonas vaginalis	sulfite reductase, putative	0.0059	0.0145	1
Toxoplasma gondii	EGF family domain-containing protein	0.0662	0.3131	0.5
Loa Loa (eye worm)	hypothetical protein	0.2049	1	1
Onchocerca volvulus	Peroxidase homolog	0.2049	1	1
Brugia malayi	EGF-like domain containing protein	0.0662	0.3131	0.3108
Echinococcus multilocularis	protein jagged 1	0.0662	0.3131	0.3108

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 75 nM	Inhibitory activity against neuronal nitric oxide synthase in human	ChEMBL.	15357982
IC50 (binding)	= 75 nM	Inhibitory activity against neuronal nitric oxide synthase in human	ChEMBL.	15357982
IC50 (binding)	= 16500 nM	Inhibitory activity against endothelial nitric oxide synthase in human	ChEMBL.	15357982
IC50 (binding)	= 16500 nM	Inhibitory activity against endothelial nitric oxide synthase in human	ChEMBL.	15357982
Ratio (binding)	= 220	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: CHEMBL363318

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 324118