TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.399 | Formula: C16H24N6O5
H donors: 4 H acceptors: 4 LogP: 0.31 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC/N=C(/N[N+](=O)[O-])\N)N
InChi: 1S/C16H24N6O5/c1-27-15(24)13(10-11-6-3-2-4-7-11)20-14(23)12(17)8-5-9-19-16(18)21-22(25)26/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,20,23)(H3,18,19,21)/t12-,13-/m0/s1
InChiKey: KYHOHJBCGGKDLL-STQMWFEESA-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 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
Echinococcus multilocularis		0.268	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0027	0.005	0.005
Trypanosoma cruzi	arginase, putative	0.0975	0.3606	1
Echinococcus multilocularis	arginase 2, mitochondrial	0.268	1	1
Brugia malayi	flavodoxin family protein	0.0027	0.005	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0024	0.0039	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.005	1
Trichomonas vaginalis	conserved hypothetical protein	0.268	1	1
Echinococcus granulosus	arginase 2 mitochondrial	0.268	1	1
Leishmania major	arginase	0.268	1	1
Schistosoma mansoni	arginase	0.268	1	1
Leishmania major	agmatinase-like protein	0.0975	0.3606	0.3581
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0027	0.005	0.0012
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0027	0.005	0.5
Brugia malayi	FAD binding domain containing protein	0.0027	0.005	1
Entamoeba histolytica	Arginase, putative	0.268	1	0.5
Trypanosoma cruzi	arginase, putative	0.0975	0.3606	1
Giardia lamblia	Hypothetical protein	0.0024	0.0039	0.5
Trypanosoma cruzi	agmatinase, putative	0.0975	0.3606	1
Trichomonas vaginalis	conserved hypothetical protein	0.268	1	1
Leishmania major	p450 reductase, putative	0.0027	0.005	0.0012
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0027	0.005	0.0039
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0027	0.005	0.0039
Trypanosoma cruzi	agmatinase, putative	0.0975	0.3606	1
Trichomonas vaginalis	sulfite reductase, putative	0.0027	0.005	0.0012
Plasmodium vivax	arginase, putative	0.268	1	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0027	0.005	0.0039
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0027	0.005	0.0012
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0027	0.005	0.0039
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0017	0.0011	0.0011
Plasmodium falciparum	arginase	0.268	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0027	0.005	1
Trypanosoma brucei	agmatinase, putative	0.0975	0.3606	1
Chlamydia trachomatis	sulfite reductase	0.0017	0.0011	0.5
Trichomonas vaginalis	Arginase, putative	0.268	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 14 uM	Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)	ChEMBL.	9288162
Ki (binding)	= 14 uM	Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)	ChEMBL.	9288162
Ki (binding)	= 45 uM	Inhibition of inducible Nitric Oxide Synthase	ChEMBL.	9288162
Ki (binding)	= 45 uM	Inhibition of inducible Nitric Oxide Synthase	ChEMBL.	9288162
Ki (binding)	= 290 uM	Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)	ChEMBL.	9288162
Ki (binding)	= 400 uM	Inhibition of endothelial isoform of nitric oxide synthase	ChEMBL.	9288162
Ki (binding)	= 400 uM	Inhibition of endothelial isoform of nitric oxide synthase	ChEMBL.	9288162
Ki (binding)	= 1400 uM	Inhibition of endothelial isoform of nitric oxide synthase	ChEMBL.	9288162
Ki (binding)	= 6400 uM	Inhibition of inducible Nitric Oxide Synthase	ChEMBL.	9288162
Selectivity (binding)	= 0.22	Selectivity for iNOS and eNOS binding, ratio of Ki	ChEMBL.	9288162
Selectivity (binding)	= 3.2	Selectivity for nNOS and iNOS, ratio of Ki	ChEMBL.	9288162
Selectivity (binding)	= 4.8	Selectivity for nNOS and eNOS, ratio of Ki	ChEMBL.	9288162
Selectivity (binding)	= 8.9	Selectivity for iNOS and eNOS binding, ratio of Ki	ChEMBL.	9288162
Selectivity (binding)	= 22.1	Selectivity for nNOS and iNOS, ratio of Ki	ChEMBL.	9288162
Selectivity (binding)	= 28.6	Selectivity for nNOS and eNOS, ratio of Ki	ChEMBL.	9288162

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: CHEMBL420996

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 156934