TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.432 | Formula: C20H25N3O
H donors: 1 H acceptors: 1 LogP: 3.45 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCOc1ccc(c2c1C1CCC2C1)c1cccc(n1)N)C
InChi: 1S/C20H25N3O/c1-23(2)10-11-24-17-9-8-15(16-4-3-5-18(21)22-16)19-13-6-7-14(12-13)20(17)19/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H2,21,22)
InChiKey: TXHKKANZSDSWIS-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 2, inducible	Starlite/ChEMBL	References
Homo sapiens	nitric oxide synthase 3 (endothelial cell)	Starlite/ChEMBL	References
Homo sapiens	nitric oxide synthase 1 (neuronal)	Starlite/ChEMBL	References
Rattus norvegicus	Nitric-oxide synthase, brain	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	smdr2	0.0046	0.2015	0.0964
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0118	0.6812	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0045	0.195	0.2194
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0105	0.5917	0.8437
Trichomonas vaginalis	ABC transporter, putative	0.0046	0.2015	0.1623
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0046	0.2015	0.1742
Plasmodium falciparum	multidrug resistance protein 1	0.0046	0.2015	0.2298
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0046	0.2015	0.1623
Schistosoma mansoni	diflavin oxidoreductase	0.0059	0.2845	0.1904
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2015	0.1742
Leishmania major	p-glycoprotein	0.0046	0.2015	0.2298
Toxoplasma gondii	flavodoxin domain-containing protein	0.0059	0.2845	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0046	0.2015	0.1623
Schistosoma mansoni	cytochrome P450 reductase	0.0118	0.6812	0.6392
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.2192	0.1957
Brugia malayi	hypothetical protein	0.0148	0.8803	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0046	0.2015	0.1042
Echinococcus multilocularis	methionine synthase reductase	0.0073	0.38	0.3045
Brugia malayi	flavodoxin family protein	0.0045	0.195	0.2215
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0046	0.2015	0.1623
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0046	0.2015	0.5
Brugia malayi	FAD binding domain containing protein	0.0073	0.38	0.4317
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0046	0.2015	0.633
Schistosoma mansoni	multidrug resistance protein	0.0046	0.2015	0.0964
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0046	0.2015	0.1623
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0046	0.2015	0.1623
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0045	0.195	0.2194
Echinococcus granulosus	multidrug resistance protein 1	0.0046	0.2015	0.1042
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Brugia malayi	ABC transporter family protein	0.0046	0.2015	0.2289
Entamoeba histolytica	P-glycoprotein-1	0.0046	0.2015	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0046	0.2015	0.1042
Schistosoma mansoni	multidrug resistance protein	0.0046	0.2015	0.0964
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.2192	0.249
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2015	0.1742
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0046	0.2015	0.633
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0118	0.6812	0.7578
Brugia malayi	hypothetical protein	0.0025	0.0583	0.0663
Trichomonas vaginalis	sulfite reductase, putative	0.0118	0.6812	1
Echinococcus granulosus	multidrug resistance protein 1	0.0046	0.2015	0.1042
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0046	0.2015	0.1623
Trichomonas vaginalis	ABC transporter, putative	0.0046	0.2015	0.1623
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0118	0.6812	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0118	0.6812	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0046	0.2015	0.1623
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0046	0.2015	0.1042
Brugia malayi	FAD binding domain containing protein	0.0118	0.6812	0.7738
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0046	0.2015	0.1623
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0045	0.195	0.2194
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0118	0.6812	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1162	0.1321
Chlamydia trachomatis	sulfite reductase	0.0073	0.38	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Loa Loa (eye worm)	multidrug resistance protein 3	0.0046	0.2015	0.1742
Echinococcus multilocularis	multidrug resistance protein 1	0.0046	0.2015	0.1042
Trypanosoma cruzi	p450 reductase, putative	0.0118	0.6812	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0118	0.6812	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0118	0.6812	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0046	0.2015	0.1623
Entamoeba histolytica	P-glycoprotein 5, putative	0.0046	0.2015	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2192	0.1957
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0046	0.2015	0.1623
Entamoeba histolytica	P-glycoprotein-2	0.0046	0.2015	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1162	0.0705
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0045	0.195	0.1509
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0045	0.195	0.1509
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Trichomonas vaginalis	abcb9, putative	0.0046	0.2015	0.1623
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0046	0.2015	0.1042
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0046	0.1981	0.1005
Brugia malayi	multidrug resistance protein 3	0.0046	0.2015	0.2289
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0118	0.6812	1
Entamoeba histolytica	P-glycoprotein-2	0.0046	0.2015	1
Leishmania major	cytochrome P450 reductase, putative	0.0105	0.5917	0.8563
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.2192	0.249
Entamoeba histolytica	P-glycoprotein-2, putative	0.0046	0.2015	1
Treponema pallidum	flavodoxin	0.0045	0.195	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.0046	0.2015	1
Entamoeba histolytica	P-glycoprotein-5	0.0046	0.2015	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0045	0.195	0.1509
Echinococcus multilocularis	geminin	0.0166	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0118	0.6812	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0073	0.38	0.2984
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0046	0.2015	0.1623
Trichomonas vaginalis	abcb9, putative	0.0046	0.2015	0.1623
Loa Loa (eye worm)	flavodoxin family protein	0.0045	0.195	0.1662
Giardia lamblia	Nitric oxide synthase, inducible	0.0105	0.5917	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0073	0.38	0.3913
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0118	0.6812	0.6423
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0046	0.2015	0.2298
Echinococcus granulosus	multidrug resistance protein 1	0.0046	0.2015	0.1042
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0046	0.2015	0.1623
Plasmodium vivax	flavodoxin domain containing protein	0.0105	0.5917	0.8563
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0118	0.6812	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0118	0.6812	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0046	0.2015	0.1042
Trichomonas vaginalis	abcb9, putative	0.0046	0.2015	0.1623
Leishmania major	p450 reductase, putative	0.0118	0.6812	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0118	0.6812	0.5
Brugia malayi	flavodoxin family protein	0.0118	0.6812	0.7738
Loa Loa (eye worm)	hypothetical protein	0.0148	0.8803	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0046	0.2015	0.1042
Schistosoma mansoni	multidrug resistance protein	0.0046	0.2015	0.0964
Trichomonas vaginalis	ABC transporter, putative	0.0046	0.2015	0.1623
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0046	0.2015	0.1623
Schistosoma mansoni	NADPH flavin oxidoreductase	0.006	0.2905	0.1971
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0118	0.6812	0.6423
Plasmodium vivax	multidrug resistance protein 1, putative	0.0046	0.2015	0.2298
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0046	0.2015	0.1042
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0046	0.2015	0.1623
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0046	0.2015	0.1042
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0046	0.2015	0.1042
Plasmodium vivax	hypothetical protein, conserved	0.0045	0.195	0.2194
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Onchocerca volvulus		0.0148	0.8803	1
Echinococcus granulosus	methionine synthase reductase	0.0073	0.38	0.3045
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0118	0.6812	0.6423
Giardia lamblia	Hypothetical protein	0.0105	0.5917	0.5
Leishmania major	hypothetical protein, conserved	0.0045	0.195	0.2194
Toxoplasma gondii	flavodoxin domain-containing protein	0.0059	0.2845	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.6812	0.7578
Trichomonas vaginalis	taga, putative	0.0046	0.2015	0.1623
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0046	0.2015	0.1042
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0046	0.2015	0.1623
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0045	0.195	0.1509
Trichomonas vaginalis	ABC transporter, putative	0.0046	0.2015	0.1623
Echinococcus multilocularis	ATP binding cassette sub family B	0.0046	0.1981	0.1005
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1981	0.1701
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0118	0.6812	0.6423
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0045	0.195	0.2194
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0045	0.195	0.2194
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0045	0.195	0.2194

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 120 nM	In vitro inhibition of human neuronal nitric oxide synthase	ChEMBL.	14998342
IC50 (binding)	= 120 nM	In vitro inhibition of human neuronal nitric oxide synthase	ChEMBL.	14998342
IC50 (binding)	= 185 nM	In vitro inhibition of rat neuronal nitric oxide synthase	ChEMBL.	14998342
IC50 (binding)	= 185 nM	In vitro inhibition of rat neuronal nitric oxide synthase	ChEMBL.	14998342
IC50 (binding)	= 1080 nM	In vitro inhibition of human inducible nitric oxide synthase	ChEMBL.	14998342
IC50 (binding)	= 1080 nM	In vitro inhibition of human inducible nitric oxide synthase	ChEMBL.	14998342
IC50 (binding)	= 19000 nM	In vitro inhibition of human endothelial nitric oxide synthase	ChEMBL.	14998342
IC50 (binding)	= 19000 nM	In vitro inhibition of human endothelial nitric oxide synthase	ChEMBL.	14998342

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: CHEMBL39005
PubChem: 9927237

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 56372