TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 251.176 | Formula: C9H12Cl2N2S
H donors: 1 H acceptors: 0 LogP: 3.93 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCSC(=N)Nc1cccc(c1)Cl.Cl
InChi: 1S/C9H11ClN2S.ClH/c1-2-13-9(11)12-8-5-3-4-7(10)6-8;/h3-6H,2H2,1H3,(H2,11,12);1H
InChiKey: LWSYEQMGRMJYKO-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 3 (endothelial cell)	Starlite/ChEMBL	References
Homo sapiens	nitric oxide synthase 1 (neuronal)	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
Brugia malayi	Death domain containing protein	0.0058	0.2109	0.2109
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0091	0.5111	1
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0058	0.2109	0.2109
Schistosoma mansoni	glucose transport protein	0.0102	0.6106	0.5702
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5717
Echinococcus multilocularis	methionine synthase reductase	0.0056	0.1945	0.1139
Schistosoma mansoni	cytochrome P450 reductase	0.0091	0.5111	0.4603
Echinococcus granulosus	epidermal growth factor receptor	0.0078	0.3908	0.32
Schistosoma mansoni	tyrosine kinase	0.0046	0.1041	0.0111
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5654
Schistosoma mansoni	tyrosine kinase	0.0078	0.3908	0.3275
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0046	0.1041	0.0145
Echinococcus multilocularis	netrin receptor unc 5	0.0058	0.2109	0.132
Echinococcus multilocularis	insulin receptor	0.0046	0.1041	0.0145
Brugia malayi	Sugar transporter family protein	0.0102	0.6106	0.6106
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2109	0.2109
Leishmania major	p450 reductase, putative	0.0091	0.5111	1
Echinococcus multilocularis	TNFR CD27 30 40 95 cysteine rich region	0.0089	0.4885	0.4374
Schistosoma mansoni	tyrosine kinase	0.0077	0.3833	0.3193
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5717
Schistosoma mansoni	hypothetical protein	0.0102	0.6106	0.5702
Schistosoma mansoni	tyrosine kinase	0.0145	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0091	0.5111	0.4622
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0091	0.5111	0.4622
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Plasmodium falciparum	nitric oxide synthase, putative	0.0091	0.5111	0.8369
Brugia malayi	Uncoordinated protein 44	0.0058	0.2109	0.2109
Echinococcus multilocularis	tumor necrosis factor receptor superfamily	0.0089	0.4885	0.4374
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0091	0.5111	1
Toxoplasma gondii	facilitative glucose transporter GT1	0.0102	0.6106	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0056	0.1945	0.1945
Echinococcus granulosus	tumor necrosis factor receptor superfamily	0.0089	0.4885	0.4291
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.6106	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0091	0.5111	1
Echinococcus multilocularis	Ankyrin	0.0058	0.2109	0.132
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0091	0.5111	0.5
Schistosoma mansoni	glucose transport protein	0.0102	0.6106	0.5702
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0091	0.5111	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0091	0.5111	1
Echinococcus granulosus	General substrate transporter	0.0088	0.4803	0.4199
Schistosoma mansoni	tyrosine kinase	0.0077	0.3833	0.3193
Treponema pallidum	flavodoxin	0.0035	0	0.5
Loa Loa (eye worm)	sugar transporter	0.0102	0.6106	0.6106
Giardia lamblia	Nitric oxide synthase, inducible	0.0081	0.417	0.5
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0058	0.2109	0.1192
Brugia malayi	FAD binding domain containing protein	0.0091	0.5111	0.5111
Schistosoma mansoni	ankyrin 23/unc44	0.0058	0.2109	0.129
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0046	0.1004	0.0069
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0078	0.3908	0.32
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5654
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Plasmodium vivax	flavodoxin domain containing protein	0.0081	0.417	0.6829
Echinococcus granulosus	epidermal growth factor receptor	0.0145	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Leishmania major	cytochrome P450 reductase, putative	0.0081	0.417	0.8159
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2109	0.2109
Echinococcus granulosus	death domain containing protein	0.0058	0.2109	0.1192
Schistosoma mansoni	hypothetical protein	0.0058	0.2109	0.129
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0058	0.2109	0.132
Schistosoma mansoni	glucose transport protein	0.0102	0.6106	0.5702
Echinococcus granulosus	Ankyrin	0.0058	0.2109	0.1192
Echinococcus multilocularis	General substrate transporter	0.0088	0.4803	0.4283
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Giardia lamblia	Hypothetical protein	0.0081	0.417	0.5
Schistosoma mansoni	tumor necrosis factor receptor related	0.0089	0.4885	0.4354
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5717
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0091	0.5111	1
Brugia malayi	flavodoxin family protein	0.0091	0.5111	0.5111
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0145	1	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0058	0.2109	0.2109
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0091	0.5111	0.4543
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0091	0.5111	1
Plasmodium falciparum	hexose transporter	0.0102	0.6106	1
Schistosoma mansoni	tyrosine kinase	0.0078	0.3908	0.3275
Trypanosoma cruzi	p450 reductase, putative	0.0091	0.5111	1
Plasmodium vivax	hexose transporter	0.0102	0.6106	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0145	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0058	0.2109	0.2109
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0091	0.5111	0.4543
Echinococcus granulosus	TNFR CD27 30 40 95 cysteine rich region	0.0089	0.4885	0.4291
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0091	0.5111	0.8369
Loa Loa (eye worm)	TK/INSR protein kinase	0.0046	0.1041	0.1041
Echinococcus granulosus	methionine synthase reductase	0.0056	0.1945	0.1009
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0056	0.1945	0.1108
Brugia malayi	FAD binding domain containing protein	0.0056	0.1945	0.1945
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5654
Schistosoma mansoni	tyrosine kinase	0.0046	0.1041	0.0111
Trichomonas vaginalis	sulfite reductase, putative	0.0091	0.5111	0.8369
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0091	0.5111	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0078	0.3908	0.3299
Schistosoma mansoni	netrin receptor unc5	0.0058	0.2109	0.129
Schistosoma mansoni	tyrosine kinase	0.0077	0.3833	0.3193
Onchocerca volvulus	Netrin receptor homolog	0.0058	0.2109	0.5
Brugia malayi	Protein kinase domain containing protein	0.0046	0.1041	0.1041
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5111	0.5111
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0058	0.2109	0.129
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5654
Chlamydia trachomatis	sulfite reductase	0.0056	0.1945	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0091	0.5111	0.5111
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0081	0.417	0.6829
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0102	0.6106	0.5717
Echinococcus granulosus	netrin receptor unc 5	0.0058	0.2109	0.1192

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.45 uM	Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).	ChEMBL.	9191968
Ki (binding)	= 1.8 uM	Inhibitory activity against human vascular endothelial nitric oxide synthase.	ChEMBL.	9191968
Ki (binding)	= 2.4 uM	Inhibitory activity against human inducible nitric oxide synthase (iNOS).	ChEMBL.	9191968

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: CHEMBL552598

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 1046012