TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 269.34 | Formula: C11H11NO3S2
H donors: 0 H acceptors: 1 LogP: 2.29 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(OC)ccc2c1sc(=S)n(c2=O)C
InChi: 1S/C11H11NO3S2/c1-12-10(13)6-4-5-7(14-2)8(15-3)9(6)17-11(12)16/h4-5H,1-3H3
InChiKey: GQSCDKJMVQBKSC-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
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0116	0.032
Trichomonas vaginalis	conserved hypothetical protein	0.017	0.1853	1
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0083	0.0083
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0116	0.0088
Echinococcus granulosus	cation chloride cotransporter	0.0116	0.1163	0.1138
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0116	0.0088
Mycobacterium ulcerans	beta-lactamase	0.0042	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0329	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0042	0.023	0.0654
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0116	0.033
Mycobacterium tuberculosis	Conserved protein	0.0042	0.023	0.0322
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.023	0.0561
Onchocerca volvulus		0.0042	0.023	0.1304
Onchocerca volvulus		0.0042	0.023	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1163	0.3313
Loa Loa (eye worm)	hypothetical protein	0.0185	0.2039	0.5808
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.0229	0.0201
Brugia malayi	hypothetical protein	0.0119	0.1207	0.3431
Schistosoma mansoni	solute carrier family 12 electroneutral k-cl cotransporter	0.0301	0.351	0.351
Brugia malayi	PHD-finger family protein	0.0029	0.0064	0.0172
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.023	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0214	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1163	0.5988
Echinococcus granulosus	lamin	0.0031	0.0083	0.0055
Loa Loa (eye worm)	amino acid permease	0.022	0.248	0.7066
Onchocerca volvulus		0.0042	0.023	0.1304
Schistosoma mansoni	cation chloride cotransporter	0.0116	0.1163	0.1163
Onchocerca volvulus	Solute carrier family 12 member 9 homolog	0.0035	0.0133	0.0445
Brugia malayi	intermediate filament protein	0.0031	0.0083	0.0227
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.023	0.0322
Brugia malayi	hypothetical protein	0.0041	0.0214	0.06
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0003	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0116	0.0116
Onchocerca volvulus	Solute carrier family 12 member 8 homolog	0.0035	0.0133	0.0445
Echinococcus multilocularis	solute carrier family 12	0.0301	0.351	0.3491
Echinococcus granulosus	lamin dm0	0.0031	0.0083	0.0055
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1163	0.5988
Brugia malayi	Amino acid permease family protein	0.0116	0.1163	0.3307
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0214	0.0214
Brugia malayi	GH09271p	0.0081	0.0722	0.2048
Schistosoma mansoni	hypothetical protein	0.0072	0.0608	0.0608
Loa Loa (eye worm)	hypothetical protein	0.022	0.248	0.7066
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.023	0.0645
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0748	0.2132
Trichomonas vaginalis	conserved hypothetical protein	0.0136	0.1412	0.7434
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0431	0.1227
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1207	1
Trichomonas vaginalis	conserved hypothetical protein	0.017	0.1853	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0288	0.0288
Schistosoma mansoni	solute carrier family 12 k-cl cotransporter	0.0035	0.0133	0.0133
Echinococcus granulosus	GPCR family 2	0.0033	0.0116	0.0088
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.023	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.023	0.0561
Schistosoma mansoni	eyes absent homolog	0.0086	0.0781	0.0781
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.023	0.0322
Brugia malayi	hypothetical protein	0.0035	0.0133	0.037
Schistosoma mansoni	lamin	0.0031	0.0083	0.0083
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1163	0.5988
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.023	0.0202
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0106	0.1032	0.2933
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.023	1
Brugia malayi	solute carrier family 12 member 1	0.017	0.1853	0.5275
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1207	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.023	0.0202
Trichomonas vaginalis	conserved hypothetical protein	0.0081	0.0722	0.3423
Loa Loa (eye worm)	hypothetical protein	0.0185	0.2039	0.5808
Echinococcus multilocularis	tumor protein p63	0.0398	0.4739	0.4724
Echinococcus multilocularis	musashi	0.0031	0.0083	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0042	0.023	0.0654
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0003	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.023	0.0654
Toxoplasma gondii	ABC1 family protein	0.0042	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3069	0.8743
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.023	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0083	0.0237
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.007	0.0584	0.0557
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1163	0.5988
Loa Loa (eye worm)	hypothetical protein	0.0042	0.023	0.0654
Loa Loa (eye worm)	solute carrier family 12 member 1	0.0089	0.0823	0.2345
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0608	0.1724
Trichomonas vaginalis	conserved hypothetical protein	0.017	0.1853	1
Brugia malayi	hypothetical protein	0.0086	0.0781	0.2219
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.007	0.0584	0.0557
Echinococcus multilocularis	lamin dm0	0.0031	0.0083	0.0055
Schistosoma mansoni	hypothetical protein	0.0033	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0301	0.351	1
Echinococcus granulosus	solute carrier family 12	0.0301	0.351	0.3491
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.023	0.0561
Entamoeba histolytica	hypothetical protein	0.0041	0.0214	0.5
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0265	0.0755
Trichomonas vaginalis	conserved hypothetical protein	0.0081	0.0722	0.3423
Schistosoma mansoni	hypothetical protein	0.0033	0.0116	0.0116
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0116	0.0088
Leishmania major	hypothetical protein, conserved	0.0042	0.023	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0301	0.351	1
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0116	0.032
Brugia malayi	hypothetical protein	0.0081	0.0722	0.2048
Loa Loa (eye worm)	hypothetical protein	0.022	0.248	0.7066
Brugia malayi	Amino acid permease family protein	0.0301	0.351	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0288	0.0812
Schistosoma mansoni	cellular tumor antigen P53	0.0058	0.0431	0.0431
Trichomonas vaginalis	esterase, putative	0.0042	0.023	0.0561
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0116	0.1163	0.5988
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.023	0.0654
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0083	0.0237
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1163	0.5988
Schistosoma mansoni	hypothetical protein	0.0033	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0608	0.1732
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0781	0.2226
Brugia malayi	Bromodomain containing protein	0.0088	0.0812	0.2306
Onchocerca volvulus		0.0058	0.0431	0.3093
Loa Loa (eye worm)	hypothetical protein	0.022	0.248	0.7066
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3069	0.8743
Loa Loa (eye worm)	hypothetical protein	0.003	0.0076	0.0216
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0288	0.0288
Echinococcus granulosus	tumor protein p63	0.0398	0.4739	0.4724
Entamoeba histolytica	hypothetical protein	0.0041	0.0214	0.5
Loa Loa (eye worm)	hypothetical protein	0.0301	0.351	1
Echinococcus granulosus	intermediate filament protein	0.0031	0.0083	0.0055
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.0229	0.0201
Mycobacterium tuberculosis	Conserved protein	0.0042	0.023	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0042	0.023	0.0654
Loa Loa (eye worm)	hypothetical protein	0.0185	0.2039	0.5808
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.023	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0781	0.2226
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0214	0.0186
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0029	0.0029
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0106	0.1032	0.2933
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.023	0.0322
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0116	0.0088
Brugia malayi	hypothetical protein	0.0035	0.0133	0.037
Brugia malayi	Hypothetical 112.3 kDa protein K02A2.3 in chromosome II	0.0301	0.351	1
Brugia malayi	hypothetical protein	0.023	0.2616	0.745
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0116	0.1163	0.5988
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3069	0.8743
Brugia malayi	beta-lactamase family protein	0.0042	0.023	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1032	0.294
Schistosoma mansoni	hypothetical protein	0.0041	0.0214	0.0214
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0116	0.0088
Mycobacterium ulcerans	hypothetical protein	0.0042	0.023	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.023	0.0654
Loa Loa (eye worm)	hypothetical protein	0.0042	0.023	0.0654
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0271	0.3128	1
Trichomonas vaginalis	conserved hypothetical protein	0.0081	0.0722	0.3423
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0722	0.2056
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0083	0.0227
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.079	0.9719	0.9718
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.2616	0.2595
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.023	1
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.023	1
Brugia malayi	beta-lactamase family protein	0.0042	0.023	0.0645
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.2616	0.2595
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1207	0.3438
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0003	0.001
Mycobacterium leprae	Probable lipase LipE	0.0042	0.023	1
Brugia malayi	beta-lactamase	0.0042	0.023	0.0645
Echinococcus multilocularis	lamin	0.0031	0.0083	0.0055
Schistosoma mansoni	lamin	0.0031	0.0083	0.0083
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0214	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0722	0.2056
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0083	0.0237
Onchocerca volvulus		0.0047	0.0288	0.1826
Schistosoma mansoni	bromodomain containing protein	0.0074	0.0637	0.0637
Echinococcus multilocularis	cation chloride cotransporter	0.0116	0.1163	0.1138
Loa Loa (eye worm)	hypothetical protein	0.0185	0.2039	0.5808
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0116	0.033
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.023	0.0322
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.023	0.0561
Loa Loa (eye worm)	hypothetical protein	0.023	0.2616	0.7453
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0106	0.1032	0.294
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0133	0.0379
Loa Loa (eye worm)	hypothetical protein	0.022	0.248	0.7066
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.023	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0133	0.0379
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.023	0.0561
Brugia malayi	Bromodomain containing protein	0.0045	0.0264	0.0743
Mycobacterium ulcerans	lipase LipD	0.0042	0.023	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0214	0.5
Mycobacterium tuberculosis	Conserved protein	0.0042	0.023	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0048	0.03	0.0856
Onchocerca volvulus		0.0054	0.0382	0.2659
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1207	0.3438

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 0 %	Cytotoxicity against human HCT116 cells at 100 ug/ml after 72 hrs by MTT assay	ChEMBL.	20722446
GI (functional)	= 8.04 %	Cytotoxicity against human HL60 cells at 100 ug/ml after 72 hrs by MTT assay	ChEMBL.	20722446
GI (functional)	= 41.33 %	Cytotoxicity against human NCI-H446 cells at 100 ug/ml after 72 hrs by MTT assay	ChEMBL.	20722446
IC50 (functional)	= 60.21 ug ml-1	Cytotoxicity against human NCI-H446 cells after 72 hrs by MTT assay	ChEMBL.	20722446
IC50 (functional)	> 100 ug ml-1	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	ChEMBL.	20722446
IC50 (functional)	> 100 ug ml-1	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	ChEMBL.	20722446

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: CHEMBL1223571

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 1176763