TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 186.253 | Formula: C12H14N2
H donors: 1 H acceptors: 0 LogP: 1.78 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: NC1=Nc2ccccc2[C@@H]2[C@H]1CCC2
InChi: 1S/C12H14N2/c13-12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-2,4,7-8,10H,3,5-6H2,(H2,13,14)/t8-,10-/m1/s1
InChiKey: DMSOWJWPMAVFDY-PSASIEDQSA-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
Homo sapiens	nitric oxide synthase 3 (endothelial cell)	Starlite/ChEMBL	References
Homo sapiens	nitric oxide synthase 2, inducible	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
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.041	0.041
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0056	0.5812	0.5684
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.001	0.0297	0.0297
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0035	0.324	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0091	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0045	0.4485	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0091	1	1
Trypanosoma cruzi	p450 reductase, putative	0.0091	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.041	0.041
Echinococcus granulosus	methionine synthase reductase	0.0056	0.5812	0.5812
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.041	0.041
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.001	0.0297	0.0297
Echinococcus granulosus	cytochrome b5 reductase 4	0.001	0.0297	0.0297
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.041	0.041
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.041	0.041
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.041	0.041
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.041	0.041
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0091	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0035	0.324	0.324
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.041	0.041
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0091	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.041	0.041
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0035	0.324	0.3033
Leishmania major	p-glycoprotein	0.0011	0.041	0.0116
Schistosoma mansoni	multidrug resistance protein	0.0011	0.041	0.0116
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.041	0.041
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.041	0.041
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0091	1	1
Brugia malayi	FAD binding domain containing protein	0.0056	0.5812	0.5684
Giardia lamblia	Hypothetical protein	0.0081	0.8755	1
Plasmodium vivax	flavodoxin domain containing protein	0.0081	0.8755	0.8717
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0091	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.041	0.041
Loa Loa (eye worm)	hypothetical protein	0.0011	0.041	0.0116
Brugia malayi	flavodoxin family protein	0.0035	0.324	0.3033
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0035	0.324	0.3033
Leishmania major	p450 reductase, putative	0.0091	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0011	0.0395	0.0395
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.041	0.041
Plasmodium vivax	multidrug resistance protein 1, putative	0.0011	0.041	0.0116
Chlamydia trachomatis	sulfite reductase	0.0056	0.5812	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0091	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Trichomonas vaginalis	taga, putative	0.0011	0.041	0.041
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0035	0.324	0.324
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0056	0.5812	0.5684
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.041	0.041
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.324	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.041	0.041
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0091	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0045	0.4485	1
Trichomonas vaginalis	sulfite reductase, putative	0.0091	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.041	0.041
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Brugia malayi	ABC transporter family protein	0.0011	0.041	0.0116
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0081	0.8755	0.8755
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.041	0.041
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0046	0.4568	0.4402
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.041	0.041
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.041	0.041
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.041	0.041
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.041	0.041
Loa Loa (eye worm)	hypothetical protein	0.0011	0.041	0.0116
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0011	0.041	0.0116
Leishmania major	cytochrome P450 reductase, putative	0.0081	0.8755	0.8717
Giardia lamblia	Nitric oxide synthase, inducible	0.0081	0.8755	1
Trichomonas vaginalis	abcb9, putative	0.0011	0.041	0.041
Treponema pallidum	flavodoxin	0.0035	0.324	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0035	0.324	0.3033
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0091	1	1
Trichomonas vaginalis	abcb9, putative	0.0011	0.041	0.041
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.041	0.041
Plasmodium falciparum	nitric oxide synthase, putative	0.0091	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Schistosoma mansoni	cytochrome P450 reductase	0.0091	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.041	0.041
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.041	0.041
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.324	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Brugia malayi	FAD binding domain containing protein	0.0091	1	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0091	1	1
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0035	0.324	0.3033
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0035	0.324	0.324
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.041	0.041
Echinococcus multilocularis	ATP binding cassette sub family B	0.0011	0.0395	0.0395
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0091	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0011	0.041	0.0269
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0091	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.041	0.041
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.324	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.041	0.041
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0395	0.0101
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0091	1	1
Plasmodium falciparum	multidrug resistance protein 1	0.0011	0.041	0.0116
Onchocerca volvulus		0.0011	0.041	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.041	0.041
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0011	0.041	0.0116
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0011	0.041	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.041	0.041
Schistosoma mansoni	multidrug resistance protein	0.0011	0.041	0.0116
Schistosoma mansoni	diflavin oxidoreductase	0.0045	0.4485	0.4316
Echinococcus granulosus	cytochrome b5 reductase 4	0.001	0.0297	0.0297
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.324	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0011	0.041	0.0204
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.324	0.3033
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0035	0.324	0.3033
Brugia malayi	multidrug resistance protein 3	0.0011	0.041	0.0116
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.041	0.041
Schistosoma mansoni	smdr2	0.0011	0.041	0.0116
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.041	0.041
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0035	0.324	0.324
Trichomonas vaginalis	abcb9, putative	0.0011	0.041	0.041
Loa Loa (eye worm)	multidrug resistance protein 3	0.0011	0.041	0.0116
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0011	0.041	0.0269
Loa Loa (eye worm)	flavodoxin family protein	0.0035	0.324	0.3033
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.041	0.041
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.324	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0091	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0091	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.041	0.041
Leishmania major	hypothetical protein, conserved	0.0035	0.324	0.3033
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0091	1	1
Schistosoma mansoni	multidrug resistance protein	0.0011	0.041	0.0116
Echinococcus multilocularis	methionine synthase reductase	0.0056	0.5812	0.5812
Echinococcus multilocularis	cytochrome b5 reductase 4	0.001	0.0297	0.0297

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.16 uM	Inhibition of human neuronal nitric oxide synthase	ChEMBL.	14741281
IC50 (binding)	= 0.16 uM	Inhibitory concentration of the compound against recombinant human (neuronal nitric oxide synthase) n-NOS	ChEMBL.	12781178
IC50 (binding)	= 0.16 uM	Concentration required to inhibit neuronal nitric oxide synthase	ChEMBL.	12182860
IC50 (binding)	= 0.16 uM	Inhibition of human neuronal nitric oxide synthase	ChEMBL.	14741281
IC50 (binding)	= 0.16 uM	Inhibitory concentration of the compound against recombinant human (neuronal nitric oxide synthase) n-NOS	ChEMBL.	12781178
IC50 (binding)	= 0.16 uM	Concentration required to inhibit neuronal nitric oxide synthase	ChEMBL.	12182860
IC50 (binding)	= 2.7 uM	Inhibition of human inducible nitric oxide synthase	ChEMBL.	14741281
IC50 (binding)	= 2.7 uM	Inhibitory concentration against human Inducible nitric oxide synthase	ChEMBL.	12781178
IC50 (binding)	= 2.7 uM	In vitro inhibition of inducible nitric oxide synthase.	ChEMBL.	12182860
IC50 (binding)	= 2.7 uM	Inhibition of human inducible nitric oxide synthase	ChEMBL.	14741281
IC50 (binding)	= 2.7 uM	Inhibitory concentration against human Inducible nitric oxide synthase	ChEMBL.	12781178
IC50 (binding)	= 2.7 uM	In vitro inhibition of inducible nitric oxide synthase.	ChEMBL.	12182860
IC50 (binding)	= 3.3 uM	Inhibition of human endothelial nitric oxide synthase	ChEMBL.	14741281
IC50 (binding)	= 3.3 uM	Inhibitory concentration against recombinant human Endothelial nitric oxide synthase	ChEMBL.	12781178
IC50 (binding)	= 3.3 uM	In vitro inhibition of endothelial nitric oxide synthase.	ChEMBL.	12182860
IC50 (binding)	= 3.3 uM	Inhibition of human endothelial nitric oxide synthase	ChEMBL.	14741281
IC50 (binding)	= 3.3 uM	Inhibitory concentration against recombinant human Endothelial nitric oxide synthase	ChEMBL.	12781178
IC50 (binding)	= 3.3 uM	In vitro inhibition of endothelial nitric oxide synthase.	ChEMBL.	12182860
pKa	= 9.7	pKa value of the compound was determined by photometric titration	ChEMBL.	14741281
Ratio (binding)	= 17	In vitro ratio of iNOS to nNOS inhibition.	ChEMBL.	12182860
Ratio (binding)	= 21	In vitro ratio of eNOS to nNOS inhibition.	ChEMBL.	12182860
Selectivity (binding)	= 17	Selectivity ratio of IC50 for i-NOS and n-NOS binding	ChEMBL.	14741281
Selectivity (binding)	= 17	Selectivity ratio as IC50(i-NOS)/IC50 (n-NOS)	ChEMBL.	12781178
Selectivity (binding)	= 21	Selectivity ratio of IC50 for e-NOS and n-NOS binding	ChEMBL.	14741281
Selectivity (binding)	= 21	Selectivity as ratio of IC50(e-NOS)/IC50(n-NOS)	ChEMBL.	12781178

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: CHEMBL61969

Bibliographic References

3 literature references were 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 89906