TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.276 | Formula: C18H20Cl2FN3
H donors: 2 H acceptors: 1 LogP: 4.87 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)CCNCc1ccc2c(c1)nc(cc2)N.Cl.Cl
InChi: 1S/C18H18FN3.2ClH/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14;;/h1-7,10-11,21H,8-9,12H2,(H2,20,22);2*1H
InChiKey: OFICYVHZSXPMLS-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
Mus musculus	nitric oxide synthase 2, inducible	Starlite/ChEMBL	References
Bos taurus	Nitric-oxide synthase, endothelial	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
Toxoplasma gondii	flavodoxin domain-containing protein	0.0059	0.1028	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0118	0.3475	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0816	0.2349
Toxoplasma gondii	flavodoxin domain-containing protein	0.0059	0.1028	1
Brugia malayi	FAD binding domain containing protein	0.0073	0.1617	0.1826
Trypanosoma cruzi	p450 reductase, putative	0.0118	0.3475	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.3475	0.3995
Entamoeba histolytica	type A flavoprotein, putative	0.0045	0.0476	0.5
Schistosoma mansoni	NADPH flavin oxidoreductase	0.006	0.1065	0.2958
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0053	0.0152
Trichomonas vaginalis	set domain proteins, putative	0.0277	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0045	0.0476	0.5
Echinococcus granulosus	methionine synthase reductase	0.0073	0.1617	0.4654
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0118	0.3475	1
Brugia malayi	Pre-SET motif family protein	0.0244	0.8618	1
Entamoeba histolytica	type A flavoprotein, putative	0.0045	0.0476	0.5
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0118	0.3475	1
Plasmodium vivax	flavodoxin domain containing protein	0.0105	0.2923	0.8387
Schistosoma mansoni	diflavin oxidoreductase	0.0059	0.1028	0.285
Leishmania major	p450 reductase, putative	0.0118	0.3475	1
Brugia malayi	FAD binding domain containing protein	0.0118	0.3475	0.3995
Echinococcus multilocularis	methionine synthase reductase	0.0073	0.1617	0.4571
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0816	0.2231
Chlamydia trachomatis	sulfite reductase	0.0073	0.1617	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0118	0.3475	0.3995
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0118	0.3475	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0118	0.3475	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0118	0.3475	1
Treponema pallidum	flavodoxin	0.0045	0.0476	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0045	0.0476	0.1237
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0816	0.0891
Giardia lamblia	Hypothetical protein	0.0105	0.2923	0.5
Leishmania major	cytochrome P450 reductase, putative	0.0105	0.2923	0.8159
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0816	0.2231
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0118	0.3475	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0816	0.2231
Brugia malayi	flavodoxin family protein	0.0118	0.3475	0.3995
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0118	0.3475	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0073	0.1617	0.4571
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0816	0.2231
Entamoeba histolytica	type A flavoprotein, putative	0.0045	0.0476	0.5
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0118	0.3475	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0118	0.3475	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0105	0.2923	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0816	0.0891
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0105	0.2923	0.2569
Trichomonas vaginalis	sulfite reductase, putative	0.0118	0.3475	0.3148
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0118	0.3475	1
Schistosoma mansoni	cytochrome P450 reductase	0.0118	0.3475	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0118	0.3475	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0244	0.8618	1
Loa Loa (eye worm)	flavodoxin family protein	0.0045	0.0476	0.0494
Brugia malayi	flavodoxin family protein	0.0045	0.0476	0.0494
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0073	0.1617	0.1826
Entamoeba histolytica	type A flavoprotein, putative	0.0045	0.0476	0.5
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0118	0.3475	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0118	0.3475	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0816	0.2349
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0816	0.2231
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0118	0.3475	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.075 uM	Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay	ChEMBL.	24472039
Ki (binding)	= 0.485 uM	Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay	ChEMBL.	24472039
Ki (binding)	= 0.493 uM	Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay	ChEMBL.	24472039
Ki (binding)	= 9.14 uM	Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay	ChEMBL.	24472039

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: CHEMBL3216616

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 1862461