TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.431 | Formula: C17H20N4O3S
H donors: 2 H acceptors: 0 LogP: 2.67 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)Sc1c(OC)cccc1/C=N/NC(=N)N)OC
InChi: 1S/C17H20N4O3S/c1-22-12-7-8-13(23-2)15(9-12)25-16-11(10-20-21-17(18)19)5-4-6-14(16)24-3/h4-10H,1-3H3,(H4,18,19,21)/b20-10+
InChiKey: DSWYHNCWFGPNRP-KEBDBYFISA-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
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0099	0.0237
Brugia malayi	DIX domain containing protein	0.0009	0.0099	0.0089
Brugia malayi	Smad1	0.0008	0.0064	0.0054
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0099	0.0089
Schistosoma mansoni	guanine-nucleotide-exchange-factor	0.0006	0.0011	0.0026
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0127	0.4194	0.4188
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1433	0.1423
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.4194	1
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0099	0.0146
Echinococcus granulosus	tar DNA binding protein	0.0127	0.4194	0.4188
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1433	0.1423
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0064	0.0153
Schistosoma mansoni	ras GTP exchange factor	0.0006	0.0011	0.0026
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0006	0.0011	0.5
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0099	0.0089
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0099	0.0089
Entamoeba histolytica	hypothetical protein	0.0072	0.2292	1
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0006	0.0011	0.5
Brugia malayi	MH2 domain containing protein	0.0008	0.0064	0.0054
Schistosoma mansoni	smad	0.0008	0.0064	0.0153
Echinococcus multilocularis	Smad4	0.0008	0.0064	0.0054
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0099	0.0089
Schistosoma mansoni	dep domain containing protein	0.0009	0.0099	0.0237
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0064	0.0153
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0099	0.0089
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.3805	0.3798
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1433	0.3415
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0099	0.0089
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.6059	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0064	0.0054
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0011	0.0026
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1433	0.1423
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0099	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0099	0.0089
Schistosoma mansoni	Smad4	0.0008	0.0064	0.0153
Brugia malayi	hypothetical protein	0.0009	0.0099	0.0089
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0064	0.0054
Brugia malayi	MH1 domain containing protein	0.0008	0.0064	0.0054
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0006	0.0011	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.2292	0.2283
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1433	0.3415
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0099	0.0089
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0006	0.0011	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1433	0.1423
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0064	0.0054
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.3805	0.3798
Echinococcus multilocularis	tar DNA binding protein	0.0127	0.4194	0.4188
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0006	0.0011	0.5
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0011	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0099	0.0089
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0099	0.0237
Trypanosoma cruzi	hypothetical protein	0.0006	0.0011	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0099	0.0089
Trypanosoma cruzi	hypothetical protein	0.0006	0.0011	0.5
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0064	0.0054
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0064	0.0153
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.4194	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0099	0.0089
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0099	0.0089
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.4194	1
Schistosoma mansoni	dishevelled	0.0009	0.0099	0.0237
Brugia malayi	N-terminal motif family protein	0.018	0.6059	0.6055
Entamoeba histolytica	hypothetical protein	0.0072	0.2292	1
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.4194	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0064	0.0054
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.2292	0.2283
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.4194	1
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.2292	0.5464
Schistosoma mansoni	dishevelled	0.0009	0.0099	0.0237
Entamoeba histolytica	hypothetical protein	0.0072	0.2292	1
Loa Loa (eye worm)	Smad1	0.0008	0.0064	0.0054
Echinococcus multilocularis	smad	0.0008	0.0064	0.0054
Brugia malayi	MH2 domain containing protein	0.0008	0.0064	0.0054
Loa Loa (eye worm)	hypothetical protein	0.018	0.6059	0.6055
Brugia malayi	TAR-binding protein	0.0127	0.4194	0.4188
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0099	0.0089
Brugia malayi	hypothetical protein	0.0009	0.0099	0.0089
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0011	0.0026
Brugia malayi	MH1 domain containing protein	0.0008	0.0064	0.0054
Toxoplasma gondii	hypothetical protein	0.0009	0.0099	0.5
Loa Loa (eye worm)	RNA binding protein	0.0127	0.4194	0.4188
Brugia malayi	RNA binding protein	0.0127	0.4194	0.4188
Entamoeba histolytica	hypothetical protein	0.0072	0.2292	1
Echinococcus granulosus	smad	0.0008	0.0064	0.0054
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0099	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0099	0.0089
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1433	0.1423
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0099	0.0089
Onchocerca volvulus		0.0009	0.0099	0.0146
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0064	0.0054
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0099	0.0237
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0064	0.0153
Brugia malayi	hypothetical protein	0.0072	0.2292	0.2283
Echinococcus granulosus	Smad4	0.0008	0.0064	0.0054
Schistosoma mansoni	hypothetical protein	0.0072	0.2292	0.5464
Brugia malayi	RNA recognition motif domain containing protein	0.0127	0.4194	0.4188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1433	0.3415
Brugia malayi	MH2 domain containing protein	0.0115	0.3805	0.3798
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1433	0.1423
Loa Loa (eye worm)	TAR-binding protein	0.0127	0.4194	0.4188
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0099	0.0089

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 10 uM	Induction of apoptosis in human T47D cells assessed as caspase activation after 48 hrs	ChEMBL.	19282188
EC50 (functional)	> 10 uM	Induction of apoptosis in human HCT116 cells assessed as caspase activation after 48 hrs	ChEMBL.	19282188
EC50 (functional)	> 10 uM	Induction of apoptosis in human SNU398 cells assessed as caspase activation after 48 hrs	ChEMBL.	19282188

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19282188

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: CHEMBL450448

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1181343