TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 505.655 | Formula: C26H27N5O2S2
H donors: 2 H acceptors: 2 LogP: 5.57 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)Nc1nc2c(s1)cc(cc2)NC(=N)c1cccs1
InChi: 1S/C26H27N5O2S2/c1-33-25(32)18-6-4-17(5-7-18)16-31-12-10-19(11-13-31)29-26-30-21-9-8-20(15-23(21)35-26)28-24(27)22-3-2-14-34-22/h2-9,14-15,19H,10-13,16H2,1H3,(H2,27,28)(H,29,30)
InChiKey: FHFNDIVJRLHNNN-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

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
Loa Loa (eye worm)	trypsin family protein	0.0183	0.077	0.1036
Loa Loa (eye worm)	hypothetical protein	0.036	0.4152	0.5586
Loa Loa (eye worm)	hypothetical protein	0.0183	0.077	0.1036
Echinococcus multilocularis	laminin	0.036	0.4152	0.5586
Loa Loa (eye worm)	hypothetical protein	0.0532	0.7434	1
Echinococcus multilocularis	enteropeptidase	0.0183	0.077	0.1036
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.036	0.4152	0.5586
Echinococcus granulosus	Mastin	0.0183	0.077	0.1036
Schistosoma mansoni	hypothetical protein	0.0183	0.077	0.1036
Brugia malayi	Trypsin family protein	0.0183	0.077	0.1036
Onchocerca volvulus		0.0183	0.077	0.1036
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0183	0.077	0.1036
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0183	0.077	0.1036
Echinococcus multilocularis	transmembrane protease serine 3	0.0183	0.077	0.1036
Onchocerca volvulus		0.0474	0.634	0.8529
Onchocerca volvulus		0.0183	0.077	0.1036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Brugia malayi	Trypsin-like protease protein 5	0.0183	0.077	0.1036
Schistosoma mansoni	septate junction protein	0.0155	0.0232	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0183	0.077	0.1036
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0183	0.077	0.1036
Brugia malayi	Trypsin family protein	0.0474	0.634	0.8529
Onchocerca volvulus		0.0183	0.077	0.1036
Onchocerca volvulus		0.0183	0.077	0.1036
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.036	0.4152	0.5586
Onchocerca volvulus	Arrow homolog	0.036	0.4152	0.5586
Loa Loa (eye worm)	hypothetical protein	0.0474	0.634	0.8529
Onchocerca volvulus		0.0532	0.7434	1
Echinococcus granulosus	tissue type plasminogen activator	0.0532	0.7434	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0532	0.7434	1
Toxoplasma gondii	kringle domain-containing protein	0.0532	0.7434	0.7434
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0532	0.7434	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Toxoplasma gondii	PAN domain-containing protein	0.0666	1	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0183	0.077	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0183	0.077	0.1036
Leishmania major	hypothetical protein, conserved	0.0532	0.7434	0.5
Echinococcus granulosus	laminin	0.036	0.4152	0.5586
Schistosoma mansoni	hypothetical protein	0.0532	0.7434	1
Loa Loa (eye worm)	hypothetical protein	0.0474	0.634	0.8529
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.036	0.4152	0.5586
Schistosoma mansoni	egf-like domain protein	0.036	0.4152	0.5586
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0183	0.077	0.1036
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0183	0.077	0.1036
Echinococcus multilocularis	Tolloid protein 1	0.036	0.4152	0.5586
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Echinococcus granulosus	transmembrane protease serine 3	0.0183	0.077	0.1036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Toxoplasma gondii	calcium binding egf domain-containing protein	0.036	0.4152	0.4152
Brugia malayi	Fibulin-1 precursor	0.036	0.4152	0.5586
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Brugia malayi	Protein kinase domain containing protein	0.0532	0.7434	1
Echinococcus multilocularis	Mastin	0.0183	0.077	0.1036
Toxoplasma gondii	calcium binding egf domain-containing protein	0.036	0.4152	0.4152
Brugia malayi	hypothetical protein	0.0183	0.077	0.1036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Loa Loa (eye worm)	hypothetical protein	0.036	0.4152	0.5586
Loa Loa (eye worm)	TK/ROR protein kinase	0.0532	0.7434	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0183	0.077	0.1036
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.036	0.4152	0.5586
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0474	0.634	0.8529
Giardia lamblia	High cysteine protein	0.0143	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.036	0.4152	0.5586
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Brugia malayi	Kringle domain containing protein	0.0532	0.7434	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0183	0.077	0.1036
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0474	0.634	0.8529
Mycobacterium ulcerans	hypothetical protein	0.0183	0.077	0.5
Onchocerca volvulus		0.0291	0.2835	0.3813
Loa Loa (eye worm)	hypothetical protein	0.0183	0.077	0.1036
Plasmodium falciparum	cysteine repeat modular protein 1	0.0532	0.7434	0.5
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.036	0.4152	0.5586
Brugia malayi	Calcium binding EGF domain containing protein	0.036	0.4152	0.5586
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0183	0.077	0.1036
Echinococcus granulosus	glycoprotein Antigen 5	0.0183	0.077	0.1036
Brugia malayi	Trypsin family protein	0.0183	0.077	0.1036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0183	0.077	0.1036
Schistosoma mansoni	cercarial elastase (S01 family)	0.0183	0.077	0.1036
Brugia malayi	Trypsin family protein	0.0183	0.077	0.1036
Onchocerca volvulus		0.0183	0.077	0.1036
Echinococcus granulosus	enteropeptidase	0.0183	0.077	0.1036
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0183	0.077	0.1036
Trypanosoma cruzi	hypothetical protein, conserved	0.0532	0.7434	0.5
Echinococcus multilocularis	fibrillin 1	0.036	0.4152	0.5586
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0183	0.077	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0372	0.4384	0.5898
Loa Loa (eye worm)	hypothetical protein	0.036	0.4152	0.5586
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0183	0.077	0.1036
Schistosoma mansoni	hypothetical protein	0.0183	0.077	0.1036
Echinococcus granulosus	Tolloid protein 1	0.036	0.4152	0.5586

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.3 uM	Inhibition of human neuronal NOS activity	ChEMBL.	17317165
IC50 (binding)	= 0.3 uM	Inhibition of human neuronal NOS activity	ChEMBL.	17317165
IC50 (binding)	= 5.2 uM	Inhibition of human endothelial NOS activity	ChEMBL.	17317165
IC50 (binding)	= 5.2 uM	Inhibition of human endothelial NOS activity	ChEMBL.	17317165
IC50 (binding)	> 100 uM	Inhibition of human inducible NOS activity	ChEMBL.	17317165
IC50 (binding)	> 100 uM	Inhibition of human inducible NOS activity	ChEMBL.	17317165
Ratio IC50 (binding)	= 18	Selectivity for human nNOS over human eNOS	ChEMBL.	17317165
Ratio IC50 (binding)	> 300	Selectivity for human nNOS over human iNOS	ChEMBL.	17317165

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: CHEMBL397710

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 439595