TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.423 | Formula: C19H28Cl2N4OS
H donors: 2 H acceptors: 1 LogP: 4.33 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCCN(CCN1CCCc2c1ccc(c2)NC(=N)c1cccs1)C.Cl.Cl
InChi: 1S/C19H26N4OS.2ClH/c1-22(11-12-24)9-10-23-8-2-4-15-14-16(6-7-17(15)23)21-19(20)18-5-3-13-25-18;;/h3,5-7,13-14,24H,2,4,8-12H2,1H3,(H2,20,21);2*1H
InChiKey: HCGWQISCULIRKV-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	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	nitric oxide synthase 1 (neuronal)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858

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 granulosus	NADPH dependent diflavin oxidoreductase 1	0.0027	0.4541	0.5061
Entamoeba histolytica	type A flavoprotein, putative	0.001	0.037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.7495	0.8354
Brugia malayi	FAD binding domain containing protein	0.0017	0.1957	0.2181
Giardia lamblia	Nitric oxide synthase, inducible	0.0024	0.3773	0.5
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0027	0.4541	0.5061
Brugia malayi	FAD binding domain containing protein	0.0027	0.4541	0.5061
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0027	0.4541	1
Entamoeba histolytica	type A flavoprotein, putative	0.001	0.037	0.5
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.1138	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.1028	0.1145
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0027	0.4541	1
Chlamydia trachomatis	sulfite reductase	0.0017	0.1957	0.5
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.1028	0.1145
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0027	0.4541	1
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.1028	0.1145
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.001	0.037	0.045
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0027	0.4541	0.5061
Loa Loa (eye worm)	hypothetical protein	0.0027	0.4541	0.5061
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.8972	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0027	0.4541	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0027	0.4541	1
Plasmodium vivax	flavodoxin domain containing protein	0.0024	0.3773	0.8159
Giardia lamblia	Hypothetical protein	0.0024	0.3773	0.5
Schistosoma mansoni	diflavin oxidoreductase	0.0013	0.1138	0.1138
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.001	0.037	0.045
Echinococcus multilocularis	methionine synthase reductase	0.0017	0.1957	0.2181
Brugia malayi	flavodoxin family protein	0.0027	0.4541	0.5061
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	0.4541	1
Entamoeba histolytica	type A flavoprotein, putative	0.001	0.037	0.5
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.001	0.037	0.045
Schistosoma mansoni	cytochrome P450 reductase	0.0027	0.4541	0.4541
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1028	0.1028
Leishmania major	p450 reductase, putative	0.0027	0.4541	1
Treponema pallidum	flavodoxin	0.001	0.037	0.5
Echinococcus granulosus	methionine synthase reductase	0.0017	0.1957	0.2181
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.001	0.037	0.045
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.1028	0.1145
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8236	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0017	0.1957	0.1957
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.8972	1
Trypanosoma cruzi	p450 reductase, putative	0.0027	0.4541	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.1028	0.1145
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.1028	0.1028
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0027	0.4541	0.5061
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.1138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1028	0.1145
Leishmania major	cytochrome P450 reductase, putative	0.0024	0.3773	0.8159
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0024	0.3773	0.4581
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.8972	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0017	0.1957	0.2181
Entamoeba histolytica	type A flavoprotein, putative	0.001	0.037	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0027	0.4541	0.5513
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.8972	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0027	0.4541	0.5
Loa Loa (eye worm)	flavodoxin family protein	0.001	0.037	0.0413
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.8236	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0027	0.4541	0.5061
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0014	0.119	0.119
Entamoeba histolytica	type A flavoprotein, putative	0.001	0.037	0.5
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0027	0.4541	1
Brugia malayi	flavodoxin family protein	0.001	0.037	0.0413
Plasmodium falciparum	nitric oxide synthase, putative	0.0027	0.4541	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0027	0.4541	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0027	0.4541	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 5.8 uM	Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay	ChEMBL.	22335555
IC50 (binding)	= 0.133 uM	Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method	ChEMBL.	22335555
IC50 (binding)	= 63.9 uM	Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method	ChEMBL.	22335555
IC50 (binding)	> 100 uM	Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method	ChEMBL.	22335555

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: CHEMBL3216120

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 1864457