TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.423 | Formula: C19H28Cl2N4S
H donors: 1 H acceptors: 0 LogP: 5.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCN1CCCCc2c1ccc(c2)NC(=N)c1cccs1)C.Cl.Cl
InChi: 1S/C19H26N4S.2ClH/c1-22(2)11-12-23-10-4-3-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18;;/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21);2*1H
InChiKey: ZKJFRHZPOHGRIM-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 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
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0086	0.2757	0.5
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0086	0.2757	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0086	0.2757	0.2757
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0086	0.2757	0.2269
Trypanosoma cruzi	p450 reductase, putative	0.0086	0.2757	0.5
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0086	0.2757	0.2269
Brugia malayi	flavodoxin family protein	0.0086	0.2757	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0086	0.2757	0.2269
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0086	0.2757	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.0076	0.2126	0.5
Giardia lamblia	Hypothetical protein	0.0076	0.2126	0.5
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0086	0.2757	0.5
Leishmania major	p450 reductase, putative	0.0086	0.2757	1
Brugia malayi	FAD binding domain containing protein	0.0086	0.2757	1
Schistosoma mansoni	hypothetical protein	0.0198	1	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.2757	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0086	0.2757	0.2269
Plasmodium falciparum	nitric oxide synthase, putative	0.0086	0.2757	0.5
Chlamydia trachomatis	sulfite reductase	0.0053	0.0632	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0086	0.2757	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0086	0.2757	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0053	0.0632	0.0632
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0086	0.2757	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0086	0.2757	0.5
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0086	0.2757	0.5
Echinococcus multilocularis	geminin	0.0198	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0086	0.2757	0.5
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0086	0.2757	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0086	0.2757	1
Schistosoma mansoni	hypothetical protein	0.0198	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.12 uM	Inhibition of rat nNOS	ChEMBL.	22370270
IC50 (binding)	= 0.44 uM	Inhibition of human recombinant nNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method	ChEMBL.	22370270
IC50 (binding)	= 1.5 uM	Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method	ChEMBL.	22370270
IC50 (binding)	= 62.6 uM	Inhibition of rat eNOS	ChEMBL.	22370270
IC50 (binding)	= 99.1 uM	Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method	ChEMBL.	22370270
IC50 (binding)	> 100 uM	Inhibition of rat iNOS	ChEMBL.	22370270
Inhibition (binding)		Inhibition of human Erg expressed in HEK293 cells up to 30 uM by patch clamp assay	ChEMBL.	22370270
Inhibition (binding)	= 81 %	Inhibition of human muscarinic M1 receptor at 10 uM	ChEMBL.	22370270
Inhibition (binding)	= 86 %	Inhibition of human muscarinic M2 receptor at 10 uM	ChEMBL.	22370270
Inhibition (binding)	= 91 %	Inhibition of human muscarinic M3 receptor at 10 uM	ChEMBL.	22370270
Inhibition (binding)	= 92 %	Inhibition of human muscarinic M4 receptor at 10 uM	ChEMBL.	22370270
Inhibition (binding)	= 100 %	Inhibition of human muscarinic 5-HT1B receptor at 10 uM	ChEMBL.	22370270

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: CHEMBL3216322

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 1863486