TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 330.401 | Formula: C17H18N2O3S
H donors: 1 H acceptors: 1 LogP: 2.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(CNCc2coc(n2)c2cccs2)cccc1OC
InChi: 1S/C17H18N2O3S/c1-20-14-6-3-5-12(16(14)21-2)9-18-10-13-11-22-17(19-13)15-7-4-8-23-15/h3-8,11,18H,9-10H2,1-2H3
InChiKey: NPPRUGFQBKXWIV-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 granulosus	nuclear receptor 2DBD gamma	0.0051	0.0283	0.0704
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0457	0.1139
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0051	0.0283	0.0283
Brugia malayi	nuclear receptor NHR-88	0.0051	0.0283	0.0283
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0051	0.0283	0.0704
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0051	0.0283	0.0104
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.018	0.018
Echinococcus granulosus	ecdysone induced protein 78C	0.0051	0.0283	0.0704
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0051	0.0283	0.0704
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0051	0.0283	0.0283
Entamoeba histolytica	hypothetical protein	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0574	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0457	0.1139
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0457	0.1301
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0457	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Brugia malayi	Steroid receptor seven-up type 2	0.0051	0.0283	0.0283
Entamoeba histolytica	hypothetical protein	0.0036	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0051	0.0283	0.0283
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0051	0.0283	0.0704
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.018	0.0513
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0457	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.018	0.0449
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0051	0.0283	0.0104
Onchocerca volvulus		0.044	0.7514	1
Schistosoma mansoni	jun-related protein	0.0139	0.1918	0.478
Loa Loa (eye worm)	hypothetical protein	0.0166	0.2426	0.2287
Schistosoma mansoni	nuclear hormone receptor	0.0051	0.0283	0.0704
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0051	0.0283	0.0704
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.018	0.0449
Entamoeba histolytica	hypothetical protein	0.0036	0	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0051	0.0283	0.0704
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.018	0.0449
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0457	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0051	0.0283	0.0704
Loa Loa (eye worm)	runx1	0.0055	0.0362	0.0185
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0051	0.0283	0.0804
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0051	0.0283	0.0704
Schistosoma mansoni	coup transcription factor	0.0051	0.0283	0.0704
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0051	0.0283	0.0104
Loa Loa (eye worm)	steroid hormone receptor	0.0051	0.0283	0.0104
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0051	0.0283	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0051	0.0283	0.0704
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0051	0.0283	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0051	0.0283	0.0283
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0051	0.0283	0.0283
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0051	0.0283	0.0283
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0051	0.0283	0.0283
Brugia malayi	ecdysteroid receptor	0.0051	0.0283	0.0283
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0051	0.0283	0.0283
Loa Loa (eye worm)	hypothetical protein	0.044	0.7514	0.7468
Echinococcus granulosus	jun protein	0.0171	0.2513	0.6263
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0051	0.0283	0.0804
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0457	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0051	0.0283	0.0283
Onchocerca volvulus		0.0134	0.1831	0.2141
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0051	0.0283	0.0704
Brugia malayi	photoreceptor-specific nuclear receptor	0.0051	0.0283	0.0283
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0252	0.4012	1
Brugia malayi	hypothetical protein	0.0134	0.1831	0.1831
Entamoeba histolytica	hypothetical protein	0.0036	0	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0457	0.1139
Brugia malayi	steroid hormone receptor	0.0051	0.0283	0.0283
Brugia malayi	nuclear hormone receptor	0.0051	0.0283	0.0283
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0051	0.0283	0.0104
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0051	0.0283	0.0283
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.018	0.0513
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.018	0.0449
Echinococcus multilocularis	FTZ F1 alpha	0.0051	0.0283	0.0804
Brugia malayi	Nuclear hormone receptor-like 1	0.0051	0.0283	0.0283
Echinococcus multilocularis	Protein lozenge	0.0055	0.0362	0.1029
Echinococcus multilocularis	ecdysone induced protein 78C	0.0051	0.0283	0.0804
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0171	0.2513	0.6263
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0051	0.0283	0.0283
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0051	0.0283	0.0704
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0051	0.0283	0.0804
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0051	0.0283	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Echinococcus multilocularis	jun protein	0.0171	0.2513	0.7155
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0051	0.0283	0.0704
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0051	0.0283	0.0804
Brugia malayi	hypothetical protein	0.044	0.7514	0.7514
Loa Loa (eye worm)	hypothetical protein	0.044	0.7514	0.7468
Schistosoma mansoni	hypothetical protein	0.0139	0.1918	0.478
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0051	0.0283	0.0104
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0051	0.0283	0.0104
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0051	0.0283	0.0704
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0051	0.0283	0.0804
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0225	0.3512	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.018	0.0449
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0051	0.0283	0.0704
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0051	0.0283	0.0804
Schistosoma mansoni	thyroid hormone receptor	0.0051	0.0283	0.0704
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0051	0.0283	0.0804
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0457	0.5
Brugia malayi	bZIP transcription factor family protein	0.0171	0.2513	0.2513
Schistosoma mansoni	retinoic acid receptor RXR	0.0252	0.4012	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0171	0.2513	0.7155
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0283	0.0104
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0457	0.5
Schistosoma mansoni	lozenge	0.0055	0.0362	0.0901
Schistosoma mansoni	RAR-like nuclear receptor	0.0051	0.0283	0.0704
Schistosoma mansoni	thyroid hormone receptor	0.0051	0.0283	0.0704

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 7 %	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1	ChEMBL.	No reference

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: CHEMBL1858765

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 1054250