TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.112 | Formula: C27H36ClN3OS
H donors: 3 H acceptors: 1 LogP: 7.24 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1cc(CCCNCc2cccc(c2)NC(=N)c2cccs2)cc(c1O)C(C)C)C.Cl
InChi: 1S/C27H35N3OS.ClH/c1-18(2)23-15-20(16-24(19(3)4)26(23)31)9-6-12-29-17-21-8-5-10-22(14-21)30-27(28)25-11-7-13-32-25;/h5,7-8,10-11,13-16,18-19,29,31H,6,9,12,17H2,1-4H3,(H2,28,30);1H
InChiKey: UEIQUQKRMAKMGL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Nitric-oxide synthase, brain	Starlite/ChEMBL	References
Bos taurus	Nitric-oxide synthase, endothelial	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
Giardia lamblia	Nitric oxide synthase, inducible	0.0052	0.7186	0.5
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0059	0.9321	0.9137
Giardia lamblia	Hypothetical protein	0.0052	0.7186	0.5
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0059	0.9321	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0059	0.9321	0.9137
Brugia malayi	FAD binding domain containing protein	0.0059	0.9321	0.9137
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.8649	0.8283
Loa Loa (eye worm)	hypothetical protein	0.0059	0.9321	0.9137
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.8649	0.8283
Schistosoma mansoni	hypothetical protein	0.0039	0.2918	0.2918
Echinococcus multilocularis	tar DNA binding protein	0.0061	1	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0059	0.9321	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.8649	0.8283
Loa Loa (eye worm)	RNA binding protein	0.0061	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0059	0.9321	0.9137
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.8649	0.8283
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.9321	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.9321	0.5
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0059	0.9321	0.9137
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0059	0.9321	0.5
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0037	0.2136	0.2136
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0059	0.9321	0.5
Brugia malayi	TAR-binding protein	0.0061	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.9321	0.5
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0059	0.9321	1
Trichomonas vaginalis	sulfite reductase, putative	0.0059	0.9321	1
Brugia malayi	flavodoxin family protein	0.0059	0.9321	0.9137
Schistosoma mansoni	cytochrome P450 reductase	0.0059	0.9321	0.9321
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.9321	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.2918	0.0995
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0059	0.9321	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Trypanosoma cruzi	p450 reductase, putative	0.0059	0.9321	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.2918	0.0995
Leishmania major	p450 reductase, putative	0.0059	0.9321	1
Brugia malayi	RNA recognition motif domain containing protein	0.0061	1	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0059	0.9321	0.9137
Schistosoma mansoni	tar DNA-binding protein	0.0061	1	1
Chlamydia trachomatis	sulfite reductase	0.0037	0.2136	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0061	1	1
Echinococcus granulosus	tar DNA binding protein	0.0061	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0059	0.9321	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.12 uM	Inhibitory concentration of the compound tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum	ChEMBL.	12482425
IC50 (binding)	= 8.1 uM	Inhibitory concentration of the compound tested against bovine endothelial nitric oxide synthase (eNOS)	ChEMBL.	12482425
Selectivity ratio (binding)	= 67.5	Selectivity ratio for inhibition of Endothelial Nitric oxide synthase to that of Neuronal Nitric oxide synthase in rat	ChEMBL.	12482425

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: CHEMBL541300

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.

Detailed information for compound 1036678