TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.521 | Formula: C19H23NO3S2
H donors: 2 H acceptors: 1 LogP: 3.38 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1SCC(CN[C@H]1CSc2c(OC1)cccc2)O
InChi: 1S/C19H23NO3S2/c1-22-16-6-2-4-8-18(16)25-13-15(21)10-20-14-11-23-17-7-3-5-9-19(17)24-12-14/h2-9,14-15,20-21H,10-13H2,1H3/t14-,15?/m1/s1
InChiKey: IMHOUWDBJOYBHV-GICMACPYSA-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	histone acetyltransferase MYST2	0.0053	0.1103	0.1794
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0425	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.4292	0.4292
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.4292	0.4292
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.0993	1
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.0993	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0795	0.1293
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0795	0.1229
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0425	0.0299
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0425	0.0989
Echinococcus granulosus	glutamate receptor 4	0.0041	0.0648	0.1053
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0425	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.005	0.0993	1
Brugia malayi	Glutamate receptor 2 precursor	0.0066	0.1594	0.3232
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0795	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0989
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0425	0.069
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0854	0.0854
Echinococcus multilocularis	glutamate receptor 4	0.0041	0.0648	0.1053
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0795	0.1293
Loa Loa (eye worm)	MBCTL1	0.0053	0.1103	0.2571
Brugia malayi	beta-lactamase	0.0036	0.0425	0.0299
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.4292	0.4292
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.018	0.0292
Onchocerca volvulus		0.0047	0.0854	1
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.018	0.018
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0425	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0795	0.0795
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.1103	0.1794
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0425	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0993	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.018	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0648	0.1509
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.007	0.1774	0.2884
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0425	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0425	0.5
Mycobacterium ulcerans	lipase LipD	0.0036	0.0425	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.7813	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0854	0.1389
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.1103	0.1794
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0854	0.1389
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3516	0.8192
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0989
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0993	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0993	0.2314
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.018	0.0292
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.1103	0.1794
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.018	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0989
Brugia malayi	RNA recognition motif domain containing protein	0.0136	0.4292	1
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0854	0.1389
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0184	0.6149	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0854	0.199
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0854	0.1389
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0648	0.1509
Echinococcus multilocularis	tar DNA binding protein	0.0136	0.4292	0.6979
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0425	0.069
Brugia malayi	beta-lactamase family protein	0.0036	0.0425	0.0299
Brugia malayi	hypothetical protein	0.005	0.0993	0.1724
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0854	0.199
Echinococcus multilocularis	glutamate receptor 2	0.0066	0.1594	0.2592
Echinococcus granulosus	glutamate receptor 2	0.007	0.1774	0.2884
Echinococcus multilocularis	glutamate receptor 2	0.0061	0.1423	0.2315
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.4292	0.4292
Echinococcus multilocularis	glutamate receptor 2	0.007	0.1774	0.2884
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0989
Loa Loa (eye worm)	RNA binding protein	0.0136	0.4292	1
Echinococcus granulosus	glutamate receptor 1	0.0041	0.0648	0.1053
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3516	0.8192
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.1103	0.1103
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0425	0.5
Brugia malayi	beta-lactamase family protein	0.0036	0.0425	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0989
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0993	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0795	0.1853
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.018	0.0292
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0425	0.0425
Brugia malayi	RNA binding protein	0.0136	0.4292	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0425	0.0989
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0425	0.5
Brugia malayi	mbt repeat family protein	0.0047	0.0854	0.1376
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0425	0.5
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0854	1
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0854	0.0854
Echinococcus granulosus	glutamate receptor 2	0.0061	0.1423	0.2315
Leishmania major	hypothetical protein, conserved	0.005	0.0993	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.018	0.0292
Brugia malayi	MH2 domain containing protein	0.0116	0.3516	0.8053
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.1103	0.2002
Brugia malayi	TAR-binding protein	0.0136	0.4292	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0993	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1103	0.2571
Schistosoma mansoni	tar DNA-binding protein	0.0136	0.4292	0.4292
Brugia malayi	Glutamate receptor 1 precursor	0.0066	0.1594	0.3232
Loa Loa (eye worm)	glutamate receptor 1	0.0066	0.1594	0.3714
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0425	0.0425
Trichomonas vaginalis	esterase, putative	0.0036	0.0425	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0795	0.1293
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0425	0.5
Brugia malayi	mbt repeat family protein	0.0047	0.0854	0.1376
Echinococcus granulosus	glutamate receptor subunit protein glur	0.005	0.0998	0.1623
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0854	0.0854
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0795	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0648	0.1509
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0184	0.6149	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0136	0.4292	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0795	0.1293
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.005	0.0998	0.1623
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0989
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.007	0.1774	0.2884
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0425	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0136	0.4292	1
Echinococcus granulosus	tar DNA binding protein	0.0136	0.4292	0.6979

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 37 %	Inhibition of human sodium Nav1.5 channel expressed in HEK293 cells assessed as inhibition of veratridine-induced late sodium current elicited at -30 mV from holding potential of -110 mV at 10 uM by patch clamp technique	ChEMBL.	18529044
Inhibition (binding)	= 42 %	Inhibition of human sodium Nav1.5 channel expressed in HEK293 cells assessed as inhibition of veratridine-induced late sodium current elicited at -30 mV from holding potential of -90 mV at 10 uM by patch clamp technique	ChEMBL.	18529044

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: CHEMBL511487

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1010028