Detailed information for compound 1988630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.513 | Formula: C17H22N4OS2
  • H donors: 3 H acceptors: 1 LogP: 1.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNCCN1CCSc2c1ccc(c2)/N=C(\c1cccs1)/N
  • InChi: 1S/C17H22N4OS2/c18-17(15-2-1-10-23-15)20-13-3-4-14-16(12-13)24-11-8-21(14)7-5-19-6-9-22/h1-4,10,12,19,22H,5-9,11H2,(H2,18,20)
  • InChiKey: SABGANXHPJUUAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 1 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 1 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 1 1
Leishmania major p450 reductase, putative 0.0059 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0059 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0059 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.2407 0.2407
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0052 0.7743 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0 0.5
Brugia malayi FAD binding domain containing protein 0.0059 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 1 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0151 0.0151
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 1 1
Giardia lamblia Hypothetical protein 0.0052 0.7743 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 1 1
Trypanosoma cruzi p450 reductase, putative 0.0059 1 0.5
Chlamydia trachomatis sulfite reductase 0.0037 0.2407 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0059 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 1 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34 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) = 7000 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) = 58700 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) = 58700 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

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.