TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.394 | Formula: C18H22N4
H donors: 2 H acceptors: 0 LogP: 1.82 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(=N)Nc1cccc(c1)CNCc1cccc(c1)C(=N)C
InChi: 1S/C18H22N4/c1-13(19)17-7-3-5-15(9-17)11-21-12-16-6-4-8-18(10-16)22-14(2)20/h3-10,19,21H,11-12H2,1-2H3,(H2,20,22)
InChiKey: QPWHVQLRYUADTC-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
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0022	0.0365	0.044
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0639	0.3061
Treponema pallidum	NADH oxidase	0.0022	0.0365	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0305	0.0811
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.044
Trichomonas vaginalis	DNA helicase recq1, putative	0.0022	0.0339	0.0046
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0022	0.0365	0.2188
Schistosoma mansoni	ap endonuclease	0.0021	0.0305	0.1828
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0305	0.1828
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0027	0.0501	0.2949
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0022	0.0365	0.0062
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0339	0.2032
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0027	0.0501	0.2949
Trypanosoma cruzi	trypanothione reductase, putative	0.0065	0.1668	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.044
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0365	1
Brugia malayi	Pre-SET motif family protein	0.0033	0.0676	0.0503
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0065	0.1668	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0022	0.0365	0.044
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0022	0.0365	0.3063
Brugia malayi	Pre-SET motif family protein	0.0227	0.6657	0.6595
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0027	0.0501	0.1438
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0305	0.1765
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0676	0.0664
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0017	0.0185	0.0172
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0365	0.044
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0305	0.1765
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0365	0.2127
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0027	0.0501	0.2949
Entamoeba histolytica	recQ family helicase, putative	0.0022	0.0339	1
Schistosoma mansoni	cytochrome P450 reductase	0.0027	0.0501	0.3003
Giardia lamblia	Sgs1 DNA helicase, putative	0.0022	0.0339	0.0035
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0027	0.0501	0.2132
Toxoplasma gondii	exonuclease III APE	0.0021	0.0305	0.1828
Trichomonas vaginalis	glutathione reductase, putative	0.0022	0.0365	0.0082
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0022	0.0365	0.044
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0022	0.0365	0.044
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0017	0.0185	0.1107
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0022	0.0365	0.2188
Plasmodium vivax	thioredoxin reductase, putative	0.0065	0.1668	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0022	0.0339	0.104
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.2127
Schistosoma mansoni	diflavin oxidoreductase	0.0013	0.0084	0.0505
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.2127
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0014	0.0091	0.0543
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0022	0.0339	0.104
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.2127
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0305	0.8295
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0027	0.0501	0.2132
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0027	0.0501	0.1438
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0022	0.0339	0.104
Plasmodium falciparum	glutathione reductase	0.0022	0.0365	0.044
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0305	0.0126
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0676	0.405
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0365	0.2127
Echinococcus multilocularis	bloom syndrome protein	0.0022	0.0339	0.104
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0022	0.0365	0.2188
Leishmania major	trypanothione reductase	0.0065	0.1668	1
Loa Loa (eye worm)	RecQ helicase	0.0022	0.0339	0.0326
Brugia malayi	flavodoxin family protein	0.0027	0.0501	0.0325
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0676	0.3309
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0339	0.2032
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0022	0.0339	0.0249
Echinococcus granulosus	thioredoxin glutathione reductase	0.0065	0.1668	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0676	0.405
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0022	0.0365	0.044
Echinococcus granulosus	bloom syndrome protein	0.0022	0.0339	0.104
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0365	0.044
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0022	0.0365	0.044
Plasmodium vivax	glutathione reductase, putative	0.0065	0.1668	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0022	0.0365	0.3063
Leishmania major	p450 reductase, putative	0.0027	0.0501	0.1438
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0022	0.0365	0.2188
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0305	0.0292
Trichomonas vaginalis	mercuric reductase, putative	0.0022	0.0365	0.0082
Brugia malayi	FAD binding domain containing protein	0.0017	0.0185	0.0003
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0027	0.0501	0.1438
Trichomonas vaginalis	set domain proteins, putative	0.0258	0.7622	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0676	0.3309
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0501	0.0489
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0022	0.0339	0.0249
Mycobacterium tuberculosis	Probable oxidoreductase	0.0022	0.0365	0.044
Plasmodium vivax	flavodoxin domain containing protein	0.0024	0.0407	0.244
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0013	0.0077
Plasmodium falciparum	nitric oxide synthase, putative	0.0027	0.0501	0.1438
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0676	0.405
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0022	0.0339	0.0249
Brugia malayi	Fibroblast growth factor family protein	0.0336	1	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0676	0.3309
Toxoplasma gondii	thioredoxin reductase	0.0065	0.1668	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0022	0.0365	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0027	0.0501	0.0268
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0227	0.6657	0.6653
Giardia lamblia	Hypothetical protein	0.0336	1	1
Loa Loa (eye worm)	hypothetical protein	0.0336	1	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0024	0.0407	0.0139
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0339	0.016
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.0084	0.0505
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0365	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0022	0.0339	0.0249
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0022	0.0365	0.3063
Loa Loa (eye worm)	hypothetical protein	0.012	0.3349	0.334
Loa Loa (eye worm)	thioredoxin reductase	0.0065	0.1668	0.1657
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	0.0501	0.1438
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0065	0.1668	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0022	0.0339	0.104
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.2127
Schistosoma mansoni	DNA helicase recq1	0.0022	0.0339	0.2032
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0022	0.0365	0.044
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0011	0.0013	0.0077
Plasmodium falciparum	glutathione reductase	0.0065	0.1668	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0027	0.0501	0.3003
Trichomonas vaginalis	DNA helicase recq, putative	0.0022	0.0339	0.0046
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.2127
Schistosoma mansoni	ap endonuclease	0.0021	0.0305	0.1828
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0676	0.405
Brugia malayi	Protein kinase domain containing protein	0.012	0.3349	0.3226
Plasmodium falciparum	thioredoxin reductase	0.0065	0.1668	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0024	0.0407	0.0105
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0027	0.0501	0.2132
Trichomonas vaginalis	DNA helicase recq, putative	0.0022	0.0339	0.0046
Loa Loa (eye worm)	glutathione reductase	0.0065	0.1668	0.1657
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0027	0.0501	0.0489
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.0084	0.0505
Brugia malayi	Thioredoxin reductase	0.0065	0.1668	0.1514
Trypanosoma cruzi	p450 reductase, putative	0.0027	0.0501	0.2949
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0013	0.00000000027455
Loa Loa (eye worm)	hypothetical protein	0.0336	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0027	0.0501	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0022	0.0365	1
Brugia malayi	glutathione reductase	0.0065	0.1668	0.1514
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0305	0.8998
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0027	0.0501	0.2132
Trypanosoma brucei	trypanothione reductase	0.0065	0.1668	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0365	0.2127
Brugia malayi	Bloom's syndrome protein homolog	0.0022	0.0339	0.016
Onchocerca volvulus		0.0258	0.7622	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.0011	0.0013	0.0077
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0305	0.0811
Toxoplasma gondii	NADPH-glutathione reductase	0.0022	0.0365	0.2188
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0022	0.0365	0.044
Giardia lamblia	Hypothetical protein	0.0024	0.0407	0.0105
Leishmania major	cytochrome P450 reductase, putative	0.0024	0.0407	0.0748
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	0.0501	0.1438
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0022	0.0365	0.1216
Plasmodium falciparum	thioredoxin reductase	0.0022	0.0365	0.044
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0022	0.0365	0.0187
Entamoeba histolytica	recQ family DNA helicase	0.0011	0.0013	0.0381
Schistosoma mansoni	DNA helicase recq5	0.0022	0.0339	0.2032
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0339	0.0326
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0022	0.0339	0.016
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0676	0.405
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0022	0.0339	0.197
Plasmodium vivax	SET domain protein, putative	0.0033	0.0676	0.405
Trypanosoma cruzi	trypanothione reductase, putative	0.0022	0.0365	0.2127
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0022	0.0365	0.1216
Brugia malayi	FAD binding domain containing protein	0.0027	0.0501	0.0325
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0022	0.0339	0.0326
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0022	0.0365	0.044

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.042 uM	Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline	ChEMBL.	18477512

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: CHEMBL482699

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 985784