TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 250.168 | Formula: C9H11Cl2N2S-
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/p-1
InChiKey: LWSYEQMGRMJYKO-UHFFFAOYSA-M

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

No curated genes were found associated with this compound

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	0.0091	0.5111	1
Loa Loa (eye worm)	sugar transporter	0.0102	0.6106	0.6106
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0058	0.2109	0.1192
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.6106	1
Schistosoma mansoni	glucose transport protein	0.0102	0.6106	0.5702
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0046	0.1041	0.0145
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0058	0.2109	0.132
Leishmania major	cytochrome P450 reductase, putative	0.0081	0.417	0.8159
Brugia malayi	FAD binding domain containing protein	0.0091	0.5111	0.5111
Schistosoma mansoni	tyrosine kinase	0.0078	0.3908	0.3275
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0058	0.2109	0.2109
Brugia malayi	Protein kinase domain containing protein	0.0058	0.2109	0.2109
Schistosoma mansoni	tyrosine kinase	0.0145	1	1
Toxoplasma gondii	facilitative glucose transporter GT1	0.0102	0.6106	1
Echinococcus multilocularis	netrin receptor unc 5	0.0058	0.2109	0.132
Plasmodium falciparum	hexose transporter	0.0102	0.6106	1
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0102	0.6106	0.5717
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
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0091	0.5111	1
Plasmodium vivax	hexose transporter	0.0102	0.6106	1
Schistosoma mansoni	cytochrome P450 reductase	0.0091	0.5111	0.4603
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0091	0.5111	0.4543
Echinococcus granulosus	netrin receptor unc 5	0.0058	0.2109	0.1192
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0078	0.3908	0.32
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0058	0.2109	0.129
Schistosoma mansoni	hypothetical protein	0.0058	0.2109	0.129
Echinococcus granulosus	epidermal growth factor receptor	0.0078	0.3908	0.32
Echinococcus granulosus	General substrate transporter	0.0088	0.4803	0.4199
Echinococcus granulosus	TNFR CD27 30 40 95 cysteine rich region	0.0089	0.4885	0.4291
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0091	0.5111	0.5
Echinococcus granulosus	tumor necrosis factor receptor superfamily	0.0089	0.4885	0.4291
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0046	0.1004	0.0069
Echinococcus multilocularis	insulin receptor	0.0046	0.1041	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2109	0.2109
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
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5717
Echinococcus granulosus	Ankyrin	0.0058	0.2109	0.1192
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0091	0.5111	1
Schistosoma mansoni	tyrosine kinase	0.0046	0.1041	0.0111
Giardia lamblia	Nitric oxide synthase, inducible	0.0081	0.417	0.5
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0091	0.5111	0.4622
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0091	0.5111	0.4622
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0091	0.5111	0.4543
Schistosoma mansoni	hypothetical protein	0.0102	0.6106	0.5702
Schistosoma mansoni	glucose transport protein	0.0102	0.6106	0.5702
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5654
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0058	0.2109	0.2109
Schistosoma mansoni	glucose transport protein	0.0102	0.6106	0.5702
Schistosoma mansoni	tyrosine kinase	0.0078	0.3908	0.3275
Echinococcus multilocularis	epidermal growth factor receptor	0.0145	1	1
Echinococcus multilocularis	General substrate transporter	0.0088	0.4803	0.4283
Plasmodium vivax	flavodoxin domain containing protein	0.0081	0.417	0.6829
Echinococcus multilocularis	TNFR CD27 30 40 95 cysteine rich region	0.0089	0.4885	0.4374
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5654
Brugia malayi	Uncoordinated protein 44	0.0058	0.2109	0.2109
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0056	0.1945	0.1945
Chlamydia trachomatis	sulfite reductase	0.0056	0.1945	0.5
Echinococcus granulosus	death domain containing protein	0.0058	0.2109	0.1192
Leishmania major	p450 reductase, putative	0.0091	0.5111	1
Schistosoma mansoni	tumor necrosis factor receptor related	0.0089	0.4885	0.4354
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
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Echinococcus multilocularis	methionine synthase reductase	0.0056	0.1945	0.1139
Echinococcus granulosus	epidermal growth factor receptor	0.0145	1	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0081	0.417	0.6829
Brugia malayi	flavodoxin family protein	0.0091	0.5111	0.5111
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5717
Giardia lamblia	Hypothetical protein	0.0081	0.417	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0091	0.5111	0.5111
Trypanosoma cruzi	p450 reductase, putative	0.0091	0.5111	1
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Schistosoma mansoni	netrin receptor unc5	0.0058	0.2109	0.129
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0102	0.6106	0.5717
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0056	0.1945	0.1108
Schistosoma mansoni	tyrosine kinase	0.0077	0.3833	0.3193
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5111	0.5111
Schistosoma mansoni	tyrosine kinase	0.0046	0.1041	0.0111
Brugia malayi	Sugar transporter family protein	0.0102	0.6106	0.6106
Echinococcus multilocularis	tumor necrosis factor receptor superfamily	0.0089	0.4885	0.4374
Echinococcus multilocularis	epidermal growth factor receptor	0.0078	0.3908	0.3299
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2109	0.2109
Schistosoma mansoni	tyrosine kinase	0.0077	0.3833	0.3193
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0091	0.5111	1
Onchocerca volvulus	Netrin receptor homolog	0.0058	0.2109	0.5
Echinococcus multilocularis	Ankyrin	0.0058	0.2109	0.132
Echinococcus granulosus	methionine synthase reductase	0.0056	0.1945	0.1009
Treponema pallidum	flavodoxin	0.0035	0	0.5
Schistosoma mansoni	ankyrin 23/unc44	0.0058	0.2109	0.129
Brugia malayi	Death domain containing protein	0.0058	0.2109	0.2109
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0091	0.5111	1
Schistosoma mansoni	tyrosine kinase	0.0077	0.3833	0.3193
Trichomonas vaginalis	sulfite reductase, putative	0.0091	0.5111	0.8369
Brugia malayi	Protein kinase domain containing protein	0.0046	0.1041	0.1041
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0	0.5
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0091	0.5111	1
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
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0145	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0091	0.5111	0.8369

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
Selectivity index (binding)	= 4	Selectivity index measured as the ratio of Ki eNOS to Ki nNOS.	ChEMBL.	9191968
Selectivity index (binding)	= 5.3	Selectivity index measured as the ratio of Ki iNOS to Ki nNOS.	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: 187243

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 84157