TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.434 | Formula: C20H28Cl2N4S
H donors: 2 H acceptors: 0 LogP: 5.52 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CNC1CCC(CC1)N1CCc2c1ccc(c2)NC(=N)c1cccs1.Cl.Cl
InChi: 1S/C20H26N4S.2ClH/c1-22-15-4-7-17(8-5-15)24-11-10-14-13-16(6-9-18(14)24)23-20(21)19-3-2-12-25-19;;/h2-3,6,9,12-13,15,17,22H,4-5,7-8,10-11H2,1H3,(H2,21,23);2*1H
InChiKey: NAUGLCGXQTUMNB-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 2, inducible	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
Echinococcus multilocularis	sterol O acyltransferase 1	0.0527	0.1557	0.1528
Loa Loa (eye worm)	hhat protein	0.0527	0.1557	0.1528
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.3133	1	1
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0527	0.1557	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0147	0.0114
Schistosoma mansoni	sterol O-acyltransferase 1	0.0527	0.1557	0.1557
Loa Loa (eye worm)	hypothetical protein	0.0527	0.1557	0.1528
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0527	0.1557	0.1528
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0091	0.0147	0.0034
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0527	0.1557	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0527	0.1557	0.1528
Giardia lamblia	Nitric oxide synthase, inducible	0.0081	0.0113	0.5
Chlamydia trachomatis	sulfite reductase	0.0056	0.0034	0.5
Entamoeba histolytica	hypothetical protein	0.0527	0.1557	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0527	0.1557	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0091	0.0147	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0527	0.1557	0.5
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0527	0.1557	0.1557
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.3133	1	1
Loa Loa (eye worm)	hypothetical protein	0.2607	0.8294	0.8288
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0527	0.1557	0.1557
Giardia lamblia	Hypothetical protein	0.0081	0.0113	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0527	0.1557	1
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0527	0.1557	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0527	0.1557	1
Leishmania major	glycerol uptake protein, putative	0.0527	0.1557	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0527	0.1557	0.5
Leishmania major	glycerol uptake protein, putative	0.0527	0.1557	1
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.3133	1	1
Schistosoma mansoni	zinc finger protein	0.0527	0.1557	0.1557
Leishmania major	glycerol uptake protein, putative	0.0527	0.1557	1
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0527	0.1557	0.1528
Trichomonas vaginalis	porcupine, putative	0.0527	0.1557	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0527	0.1557	0.1528
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.3133	1	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0527	0.1557	0.1528
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0527	0.1557	0.1528
Loa Loa (eye worm)	MBOAT family protein	0.0527	0.1557	0.1528
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0527	0.1557	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0527	0.1557	0.1528
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0527	0.1557	0.1557
Trypanosoma cruzi	GUP1, putative	0.0527	0.1557	1
Echinococcus granulosus	sterol O acyltransferase 1	0.0527	0.1557	0.1528
Brugia malayi	Hhat protein	0.0527	0.1557	0.1528
Brugia malayi	flavodoxin family protein	0.0091	0.0147	0.0114
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0527	0.1557	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0527	0.1557	0.1528
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0527	0.1557	0.1557
Trichomonas vaginalis	conserved hypothetical protein	0.0527	0.1557	1
Brugia malayi	MBOAT family protein	0.0527	0.1557	0.1528
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0527	0.1557	0.1528
Trichomonas vaginalis	sulfite reductase, putative	0.0091	0.0147	0.0233
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0527	0.1557	0.1528
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.3133	1	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0091	0.0147	0.0233
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0527	0.1557	0.1528
Brugia malayi	MBOAT family protein	0.0527	0.1557	0.1528
Leishmania major	hypothetical protein, conserved	0.0527	0.1557	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0527	0.1557	0.1557
Trypanosoma cruzi	GUP1, putative	0.0527	0.1557	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.3133	1	1
Schistosoma mansoni	hypothetical protein	0.0527	0.1557	0.1557
Brugia malayi	MBOAT family protein	0.0527	0.1557	0.1528
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0091	0.0147	0.0114
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.3133	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0527	0.1557	1
Leishmania major	glycerol uptake protein, putative	0.0527	0.1557	1
Brugia malayi	MBOAT family protein	0.0527	0.1557	0.1528
Loa Loa (eye worm)	MBOAT family protein	0.0527	0.1557	0.1528
Leishmania major	glycerol uptake protein, putative	0.0527	0.1557	1
Leishmania major	p450 reductase, putative	0.0091	0.0147	0.0233
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0527	0.1557	0.1528
Trypanosoma cruzi	glycerol uptake protein, putative	0.0527	0.1557	1
Schistosoma mansoni	cytochrome P450 reductase	0.0091	0.0147	0.0147
Trypanosoma brucei	glycerol uptake protein, putative	0.0527	0.1557	1
Loa Loa (eye worm)	hypothetical protein	0.0527	0.1557	0.1528
Loa Loa (eye worm)	hhat protein	0.0527	0.1557	0.1528
Treponema pallidum	alginate O-acetylation protein (algI)	0.0527	0.1557	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0527	0.1557	0.5
Brugia malayi	MBOAT family protein	0.0527	0.1557	0.1528
Loa Loa (eye worm)	MBOAT family protein	0.0527	0.1557	0.1528
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0056	0.0034	0.0034
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.3133	1	1
Brugia malayi	FAD binding domain containing protein	0.0091	0.0147	0.0114
Entamoeba histolytica	vacuolar protein sorting 26	0.0527	0.1557	0.5
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0091	0.0147	0.0114
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0091	0.0147	0.0114
Trichomonas vaginalis	conserved hypothetical protein	0.0527	0.1557	1
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0527	0.1557	0.1528
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0091	0.0147	0.0114
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0091	0.0147	0.0114
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0527	0.1557	0.1528
Onchocerca volvulus		0.0527	0.1557	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting	ChEMBL.	22840695
IC50 (binding)	= 0.2 uM	Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting	ChEMBL.	22840695
IC50 (binding)	= 4.08 uM	Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting	ChEMBL.	22840695
IC50 (binding)	= 4.87 uM	Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting	ChEMBL.	22840695
IC50 (binding)	= 17.9 uM	Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting	ChEMBL.	22840695
IC50 (binding)	= 34.1 uM	Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting	ChEMBL.	22840695

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: CHEMBL3142587

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 1852811