TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 236.356 | Formula: C11H12N2S2
H donors: 0 H acceptors: 1 LogP: 2.64 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Sc1nccn1CCSc1ccccc1
InChi: 1S/C11H12N2S2/c14-11-12-6-7-13(11)8-9-15-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,12,14)
InChiKey: PBQTYHGFBFHZRH-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

No curated genes were found associated with this compound

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	geminin	0.0164	0.694	0.9021
Loa Loa (eye worm)	amino acid permease	0.005	0.1608	0.185
Loa Loa (eye worm)	hypothetical protein	0.018	0.7685	0.8838
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.8695	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0096	0.3741	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0096	0.3741	1
Brugia malayi	Protein kinase domain containing protein	0.0018	0.0074	0.0085
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0605	0.0698
Loa Loa (eye worm)	hypothetical protein	0.005	0.1608	0.185
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0096	0.3741	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1608	0.185
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.018	0.7685	1
Trichomonas vaginalis	set domain proteins, putative	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1608	0.185
Echinococcus granulosus	solute carrier family 12	0.005	0.1608	0.2016
Brugia malayi	eukaryotic initiation factor 4A	0.0096	0.3741	0.4303
Schistosoma mansoni	solute carrier family 12 electroneutral k-cl cotransporter	0.005	0.1608	0.2016
Loa Loa (eye worm)	hypothetical protein	0.018	0.7685	0.8838
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2006	1
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.018	0.7685	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0096	0.3741	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1608	0.185
Trypanosoma cruzi	hypothetical protein, conserved	0.0018	0.0074	0.0197
Onchocerca volvulus		0.018	0.7685	0.7668
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1326	0.1525
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.2006	0.5362
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2006	1
Leishmania major	hypothetical protein, conserved	0.0018	0.0074	0.0197
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0605	0.0698
Treponema pallidum	ATP-dependent RNA helicase	0.0096	0.3741	0.5
Brugia malayi	hypothetical protein	0.0044	0.1305	0.1501
Brugia malayi	Kringle domain containing protein	0.0018	0.0074	0.0085
Schistosoma mansoni	hypothetical protein	0.0164	0.694	0.9021
Plasmodium vivax	RNA helicase-1, putative	0.0096	0.3741	1
Onchocerca volvulus		0.0029	0.0605	0.0536
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1326	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1305	0.1501
Onchocerca volvulus	Deterin homolog	0.018	0.7685	0.7668
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0096	0.3741	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0605	0.0698
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0605	0.0698
Brugia malayi	Pre-SET motif family protein	0.0029	0.0605	0.0696
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0171	0.7245	0.9422
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0057	0.1938	0.5181
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0605	0.1449
Schistosoma mansoni	hypothetical protein	0.0164	0.694	0.9021
Echinococcus multilocularis	inhibitor of apoptosis protein	0.018	0.7685	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.2006	0.5269
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.2006	0.2539
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2006	0.2539
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0171	0.7245	0.9422
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0605	0.0696
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0171	0.7245	0.7225
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1273	0.1464
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0488	0.0562
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.49	0.5635
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0096	0.3741	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0605	0.0698
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0057	0.1938	0.5085
Loa Loa (eye worm)	hypothetical protein	0.005	0.1608	0.185
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1326	0.1646
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0605	0.0698
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0096	0.3741	0.4819
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0488	0.0562
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.018	0.7685	0.8838
Loa Loa (eye worm)	TK/ROR protein kinase	0.0018	0.0074	0.0085
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1326	0.1646
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0555	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0074	0.0085
Schistosoma mansoni	inhibitor of apoptosis protein	0.018	0.7685	1
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.018	0.7685	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1608	0.185
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0096	0.3741	1
Brugia malayi	Hypothetical 112.3 kDa protein K02A2.3 in chromosome II	0.005	0.1608	0.185
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1273	0.1464
Echinococcus granulosus	inhibitor of apoptosis protein	0.018	0.7685	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1273	0.1464
Brugia malayi	prolyl oligopeptidase family protein	0.0057	0.1938	0.2229
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0057	0.1938	0.245
Brugia malayi	Pre-SET motif family protein	0.0202	0.8695	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0096	0.3741	0.4819
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0057	0.1938	0.245
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0171	0.7245	0.9422
Leishmania major	eukaryotic initiation factor 4a, putative	0.0096	0.3741	1
Brugia malayi	MH2 domain containing protein	0.0121	0.49	0.5635
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0057	0.1938	0.5181
Brugia malayi	Amino acid permease family protein	0.005	0.1608	0.185
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0096	0.3741	0.4819
Loa Loa (eye worm)	hypothetical protein	0.005	0.1608	0.185
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3741	0.4303
Echinococcus granulosus	geminin	0.0164	0.694	0.9021
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0096	0.3741	0.3695
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2006	0.2539
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.018	0.7685	0.8838
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0096	0.3741	1
Echinococcus multilocularis	solute carrier family 12	0.005	0.1608	0.2016
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0057	0.1938	0.5181
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1273	0.1464
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0057	0.1938	0.5181
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0096	0.3741	0.4819
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1273	0.1464
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0096	0.3741	0.4819
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2006	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1326	0.1646
Schistosoma mansoni	hypothetical protein	0.018	0.7685	1
Brugia malayi	prolyl oligopeptidase family protein	0.0171	0.7245	0.8333
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0605	0.0698
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1326	0.1525
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1326	0.1646
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.2006	0.2539
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1326	0.1646
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1326	0.1646
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0096	0.3741	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0171	0.7245	0.8333
Plasmodium vivax	SET domain protein, putative	0.0029	0.0605	0.1449
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0057	0.1938	0.5181
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.49	0.5635
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1273	0.1464
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1273	0.1464
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0057	0.1938	0.245
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0096	0.3741	0.4819

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 103 uM	Inhibition of Dopamine beta hydroxylase.	ChEMBL.	3783606
IC50 (binding)	= 103 uM	Inhibition of Dopamine beta hydroxylase.	ChEMBL.	3783606

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 133577