TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.856 | Formula: C18H24ClN3
H donors: 1 H acceptors: 1 LogP: 3.5 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1CN(C1CCNCC1)C1CCCC1)Cl
InChi: 1S/C18H24ClN3/c19-16-6-5-14(12-20)15(11-16)13-22(17-3-1-2-4-17)18-7-9-21-10-8-18/h5-6,11,17-18,21H,1-4,7-10,13H2
InChiKey: ZURLVGKMZAEGAR-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

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
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Schistosoma mansoni	nAChR subunit	0.0018	0.294	0.1346
Echinococcus multilocularis	methionine synthase reductase	0.002	0.3805	0.1226
Trypanosoma cruzi	p450 reductase, putative	0.0032	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0018	0.294	0.1346
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Schistosoma mansoni	nAChR subunit	0.0018	0.294	0.1346
Onchocerca volvulus		0.0018	0.294	0.5
Schistosoma mansoni	nAChR subunit	0.0018	0.294	0.1346
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0032	1	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0032	1	1
Brugia malayi	FAD binding domain containing protein	0.0032	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.294	0.294
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0018	0.294	0.294
Brugia malayi	FAD binding domain containing protein	0.002	0.3805	0.3805
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0018	0.294	0.294
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0018	0.294	0.294
Plasmodium vivax	flavodoxin domain containing protein	0.0029	0.8159	0.8159
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0018	0.294	0.294
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0018	0.294	0.294
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0018	0.294	0.1346
Entamoeba histolytica	type A flavoprotein, putative	0.0012	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Loa Loa (eye worm)	ACC-1 protein	0.0018	0.294	0.294
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0032	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.294	0.294
Echinococcus granulosus	methionine synthase reductase	0.002	0.3805	0.1226
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.294	0.294
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.002	0.3805	0.2407
Toxoplasma gondii	flavodoxin domain-containing protein	0.0016	0.1841	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Schistosoma mansoni	cytochrome P450 reductase	0.0032	1	1
Schistosoma mansoni	nAChR subunit	0.0018	0.294	0.1346
Onchocerca volvulus		0.0018	0.294	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Brugia malayi	Cation transporter family protein	0.0018	0.294	0.294
Onchocerca volvulus	Putative nachr subunit	0.0018	0.294	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0018	0.294	0.1346
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0032	1	1
Giardia lamblia	Hypothetical protein	0.0029	0.8159	0.5
Schistosoma mansoni	nAChR subunit	0.0018	0.294	0.1346
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Entamoeba histolytica	type A flavoprotein, putative	0.0012	0	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.294	0.294
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0032	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Brugia malayi	Cation transporter family protein	0.0018	0.294	0.294
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0018	0.294	0.294
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0032	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0018	0.294	0.1346
Entamoeba histolytica	type A flavoprotein, putative	0.0012	0	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0018	0.294	0.294
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0018	0.294	0.294
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0018	0.294	0.294
Plasmodium falciparum	nitric oxide synthase, putative	0.0032	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0018	0.294	0.1346
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0032	1	1
Schistosoma mansoni	nAChR subunit	0.0018	0.294	0.1346
Onchocerca volvulus		0.0018	0.294	0.5
Brugia malayi	excitatory GABA receptor EXP-1A	0.0018	0.294	0.294
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0032	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0032	1	1
Loa Loa (eye worm)	LGC-31 protein	0.0018	0.294	0.294
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0018	0.294	0.294
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0032	1	1
Onchocerca volvulus		0.0018	0.294	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0018	0.294	0.294
Loa Loa (eye worm)	FAD binding domain-containing protein	0.002	0.3805	0.3805
Leishmania major	cytochrome P450 reductase, putative	0.0029	0.8159	0.8159
Entamoeba histolytica	type A flavoprotein, putative	0.0012	0	0.5
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0018	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Schistosoma mansoni	nAChR subunit	0.0018	0.294	0.1346
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Treponema pallidum	flavodoxin	0.0012	0	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0018	0.294	0.1346
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0029	0.8159	0.8159
Toxoplasma gondii	flavodoxin domain-containing protein	0.0016	0.1841	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0032	1	1
Brugia malayi	Cation transporter family protein	0.0018	0.294	0.294
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0018	0.294	0.294
Onchocerca volvulus		0.0018	0.294	0.5
Leishmania major	p450 reductase, putative	0.0032	1	1
Onchocerca volvulus		0.0018	0.294	0.5
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0016	0.1964	0.0151
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0032	1	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0029	0.8159	0.5
Chlamydia trachomatis	sulfite reductase	0.002	0.3805	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.294	0.294
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0032	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0012	0	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0018	0.294	0.294

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1500 nM	Inhibition of human iNOS expressed in human DLD1 cells after 1 hr	ChEMBL.	18024030
IC50 (binding)	= 1500 nM	Inhibition of human iNOS expressed in human DLD1 cells after 1 hr	ChEMBL.	18024030
IC50 (binding)	= 6700 nM	Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs	ChEMBL.	18024030
IC50 (binding)	= 6700 nM	Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs	ChEMBL.	18024030
Inhibition (binding)	= 1 %	Inhibition of human eNOS expressed in insect SF9 cells at 10 uM after 1 hr	ChEMBL.	18024030
Inhibition (binding)	= 1 %	Inhibition of human eNOS expressed in insect SF9 cells at 10 uM after 1 hr	ChEMBL.	18024030
Inhibition (binding)	= 24 %	Inhibition of human nNOS expressed in insect SF9 cells at 10 uM after 1 hr	ChEMBL.	18024030
Inhibition (binding)	= 24 %	Inhibition of human nNOS expressed in insect SF9 cells at 10 uM after 1 hr	ChEMBL.	18024030
Ratio IC50 (binding)	> 6	Selectivity for human nNOS to human iNOS	ChEMBL.	18024030
Ratio IC50 (binding)	> 7	Selectivity for human eNOS to human iNOS	ChEMBL.	18024030

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: CHEMBL255124

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 520905