TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.523 | Formula: C18H22N4O2S2
H donors: 2 H acceptors: 2 LogP: 0.41 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN(CC(=O)O)CCN1CCSc2c1ccc(c2)/N=C(/c1cccs1)\N
InChi: 1S/C18H22N4O2S2/c1-21(12-17(23)24)6-7-22-8-10-26-16-11-13(4-5-14(16)22)20-18(19)15-3-2-9-25-15/h2-5,9,11H,6-8,10,12H2,1H3,(H2,19,20)(H,23,24)
InChiKey: GBISUSYSGDLKKW-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	No references
Homo sapiens	nitric oxide synthase 1 (neuronal)	Starlite/ChEMBL	No 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
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0059	0.3196	0.3196
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0057	0.2849	0.2849
Schistosoma mansoni	nuclear hormone receptor	0.0051	0.1991	0.1991
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0051	0.1991	0.1991
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0057	0.2849	0.2849
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0051	0.1991	0.1991
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0059	0.3196	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0107	1	1
Chlamydia trachomatis	sulfite reductase	0.0037	0	0.5
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0051	0.1991	0.1991
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Brugia malayi	hypothetical protein	0.0057	0.2849	0.2849
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0059	0.3196	0.5
Brugia malayi	nuclear receptor NHR-88	0.0051	0.1991	0.1991
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0051	0.1991	0.1991
Echinococcus multilocularis	FTZ F1 alpha	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Onchocerca volvulus		0.0107	1	1
Brugia malayi	hypothetical protein	0.0057	0.2849	0.2849
Leishmania major	p450 reductase, putative	0.0059	0.3196	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0051	0.1991	0.1991
Echinococcus multilocularis	ecdysone induced protein 78C	0.0107	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2849	0.2849
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0107	1	1
Brugia malayi	nuclear receptor NHR-88	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2849	0.2849
Schistosoma mansoni	cytochrome P450 reductase	0.0059	0.3196	0.3196
Trichomonas vaginalis	sulfite reductase, putative	0.0059	0.3196	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.3196	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0107	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0107	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0107	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0051	0.1991	0.1991
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Echinococcus granulosus	ecdysone induced protein 78C	0.0107	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.3196	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0051	0.1991	0.1991
Schistosoma mansoni	thyroid hormone receptor	0.0107	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0107	1	1
Brugia malayi	nuclear receptor NHR-67	0.0051	0.1991	0.1991
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0107	1	1
Brugia malayi	nuclear hormone receptor	0.0051	0.1991	0.1991
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0107	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0051	0.1991	0.1991
Brugia malayi	Nuclear hormone receptor-like 1	0.0107	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0051	0.1991	0.1991
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2849	0.2849
Schistosoma mansoni	coup transcription factor	0.0107	1	1
Brugia malayi	FAD binding domain containing protein	0.0059	0.3196	0.3196
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0051	0.1991	0.1991
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0059	0.3196	0.3196
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0107	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0107	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0107	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0107	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0107	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0051	0.1991	0.1991
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.3196	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Schistosoma mansoni	nuclear hormone receptor	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0051	0.1991	0.1991
Brugia malayi	Nuclear hormone receptor-like 1	0.0057	0.2849	0.2849
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0107	1	1
Schistosoma mansoni	nuclear receptor	0.0051	0.1991	0.1991
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0107	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Plasmodium falciparum	nitric oxide synthase, putative	0.0059	0.3196	0.5
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0059	0.3196	0.5
Brugia malayi	steroid hormone receptor	0.0107	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0107	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0107	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0051	0.1991	0.1991
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Onchocerca volvulus	Protein ultraspiracle homolog	0.0107	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0051	0.1991	0.1991
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0057	0.2849	0.2849
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Echinococcus granulosus	nuclear receptor nhr 48	0.0051	0.1991	0.1991
Schistosoma mansoni	zinc finger protein	0.0051	0.1991	0.1991
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0051	0.1991	0.1991
Brugia malayi	photoreceptor-specific nuclear receptor	0.0107	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0057	0.2849	0.2849
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0107	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0107	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0051	0.1991	0.1991
Brugia malayi	ecdysone receptor	0.0051	0.1991	0.1991
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0107	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0107	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0057	0.2849	0.2849
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0059	0.3196	0.3196
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.3196	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Brugia malayi	tailless protein	0.0051	0.1991	0.1991
Giardia lamblia	Hypothetical protein	0.0052	0.2246	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3196	0.3196
Loa Loa (eye worm)	hypothetical protein	0.0107	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0051	0.1991	0.1991
Schistosoma mansoni	nuclear receptor nhr-48	0.0051	0.1991	0.1991
Schistosoma mansoni	nuclear hormone receptor	0.0051	0.1991	0.1991
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0059	0.3196	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0052	0.2246	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0107	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0107	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0107	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0107	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Echinococcus multilocularis	nuclear receptor nhr 48	0.0051	0.1991	0.1991
Schistosoma mansoni	RAR-like nuclear receptor	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Loa Loa (eye worm)	nuclear hormone receptor	0.0051	0.1991	0.1991
Brugia malayi	hypothetical protein	0.0051	0.1991	0.1991
Brugia malayi	Nuclear hormone receptor E75	0.0051	0.1991	0.1991
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0107	1	1
Trypanosoma cruzi	p450 reductase, putative	0.0059	0.3196	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0107	1	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0059	0.3196	0.5
Loa Loa (eye worm)	DR-78	0.0051	0.1991	0.1991
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0107	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0107	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0107	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0107	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0107	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0051	0.1991	0.1991
Brugia malayi	Nuclear hormone receptor-like 1	0.0057	0.2849	0.2849
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2849	0.2849
Brugia malayi	nuclear hormone receptor	0.0107	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0107	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Brugia malayi	nuclear receptor RXR	0.0057	0.2849	0.2849
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0059	0.3196	0.3196
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0107	1	1
Brugia malayi	hypothetical protein	0.0051	0.1991	0.1991
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0107	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0107	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0107	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0059	0.3196	0.3196
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0059	0.3196	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0107	1	1
Schistosoma mansoni	nuclear receptor	0.0051	0.1991	0.1991
Brugia malayi	nuclear receptor RXR	0.0051	0.1991	0.1991
Loa Loa (eye worm)	steroid hormone receptor	0.0107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2849	0.2849
Brugia malayi	flavodoxin family protein	0.0059	0.3196	0.3196
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1991	0.1991
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0107	1	1
Brugia malayi	conserved hypotetical protein	0.0051	0.1991	0.1991
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0051	0.1991	0.1991

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1160 nM	BindingDB_Patents: Enzyme Assay. Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 µM and for eNOS were 0.003 to 10 00 µM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 µM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.	ChEMBL.	No reference
IC50 (binding)	= 10900 nM	BindingDB_Patents: Enzyme Assay. Primary stock solutions of test compounds at a concentration of 6 mM were prepared from the 2 to 5 mg powder. The primary stock solutions of each test compound were prepared freshly in distilled water on the day of study to obtain a final concentration of 6 mM. For determination of IC50 values, 12 test compound concent rations were prepared as 3-fold serial dilutions. Concentration range of test compound utilized for nNOS were 0.001 to 300 uM and for eNOS were 0.003 to 10 00 uM. The vehicle of the test compound or inhibitor was used as blank control. For non-specific activity, 100 uM L-NMMA was used. Runs using the IC50 concentration of L-NAME were done in parallel as controls. All incubations are performed in duplicate.	ChEMBL.	No reference
IC50 (binding)	= 241000 nM	BindingDB_Patents: Enzyme Assay. Recombinant human inducible NOS (iNOS) was produced in Baculovirus-infected Sf9 cells (ALEXIS). In a radiometric method, NO synthase activity was determined by measuring the conversion of [3H]L-arginine to [3H]L-citrulline. To measure iNOS, 10 uL of enzyme was added to 100 uL of 100 mM HEPES, pH=7.4, containing 1 mM CaCl2, 1 mM EDTA, 1 mM dithiothreitol, 1 uM FMN, 1 uM FAD, 10 uM tetrahydrobiopterin, 120 uM NADPH, and 100 nM CaM. To measure enzyme inhibition, a 15 uL solution of a test substance was added to the enzyme assay solution, followed by a pre-incubation time of 15 min at RT. The reaction was initiated by addition of 20 uL L-arginine containing 0.25 uCi of [3H] arginine/mL and 24 uM L-arginine. The total volume of the reaction mixture was 150 uL in every well.	ChEMBL.	No reference
IC50 (binding)	= 241000 nM	BindingDB_Patents: Enzyme Assay. Recombinant human inducible NOS (iNOS) was produced in Baculovirus-infected Sf9 cells (ALEXIS). In a radiometric method, NO synthase activity was determined by measuring the conversion of [3H]L-arginine to [3H]L-citrulline. To measure iNOS, 10 uL of enzyme was added to 100 uL of 100 mM HEPES, pH=7.4, containing 1 mM CaCl2, 1 mM EDTA, 1 mM dithiothreitol, 1 uM FMN, 1 uM FAD, 10 uM tetrahydrobiopterin, 120 uM NADPH, and 100 nM CaM. To measure enzyme inhibition, a 15 uL solution of a test substance was added to the enzyme assay solution, followed by a pre-incubation time of 15 min at RT. The reaction was initiated by addition of 20 uL L-arginine containing 0.25 uCi of [3H] arginine/mL and 24 uM L-arginine. The total volume of the reaction mixture was 150 uL in every well.	ChEMBL.	No reference

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: CHEMBL3675245

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1988631