TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 156.202 | Formula: C7H8O2S
H donors: 1 H acceptors: 2 LogP: 1.28 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: SC1=CCC(C=C1)C(=O)O
InChi: 1S/C7H8O2S/c8-7(9)5-1-3-6(10)4-2-5/h1,3-5,10H,2H2,(H,8,9)
InChiKey: MCNLMTOSWJUYRG-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	matrix metallopeptidase 7 (M10 family)	0.0061	0.1445	0.2304
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0057	0.1288	0.2037
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0057	0.1288	0.2149
Echinococcus multilocularis	geminin	0.0164	0.5409	0.9012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0057	0.1288	0.276
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0037	0.0521	0.3383
Schistosoma mansoni	nuclear receptor	0.0027	0.0119	0.0199
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.004	0.0624	0.1041
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Brugia malayi	hypothetical protein	0.003	0.0245	0.0544
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Brugia malayi	acetyltransferase, GNAT family protein	0.014	0.4493	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0027	0.0119	0.0066
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0138	0.4412	0.5
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0138	0.4412	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0084	0.0187
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.003	0.0245	0.0408
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0057	0.1288	0.276
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.003	0.0245	0.0272
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0057	0.1288	0.276
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0057	0.1288	0.2866
Echinococcus multilocularis	FTZ F1 alpha	0.0057	0.1288	0.2037
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0027	0.0119	0.0266
Brugia malayi	conserved hypotetical protein	0.0027	0.0119	0.0266
Schistosoma mansoni	hypothetical protein	0.0164	0.5409	0.9026
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0027	0.0119	0.0266
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0057	0.1288	0.8358
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.014	0.4493	0.7462
Brugia malayi	hypothetical protein	0.003	0.0245	0.0544
Brugia malayi	tailless protein	0.0027	0.0119	0.0266
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0057	0.1288	0.2149
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0138	0.4412	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0057	0.1288	0.8358
Echinococcus multilocularis	ecdysone induced protein 78C	0.0057	0.1288	0.2037
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0057	0.1288	0.2866
Onchocerca volvulus		0.0026	0.0084	0.0545
Loa Loa (eye worm)	DR-78	0.0027	0.0119	0.0122
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0027	0.0119	0.0066
Loa Loa (eye worm)	hypothetical protein	0.003	0.0245	0.0404
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0057	0.1288	0.226
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Onchocerca volvulus	Bile acid receptor homolog	0.0057	0.1288	0.8358
Schistosoma mansoni	RAR-like nuclear receptor	0.0057	0.1288	0.2149
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0282	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0057	0.1288	0.2149
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0057	0.1288	0.226
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0027	0.0119	0.0066
Treponema pallidum	fructose-bisphosphate aldolase	0.0282	1	0.5
Brugia malayi	hypothetical protein	0.0027	0.0119	0.0266
Onchocerca volvulus	Matrilysin homolog	0.0037	0.0521	0.3383
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Loa Loa (eye worm)	acetyltransferase	0.014	0.4493	1
Onchocerca volvulus		0.0027	0.0119	0.0775
Brugia malayi	hypothetical protein	0.0064	0.1541	0.3429
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0027	0.0119	0.0775
Schistosoma mansoni	retinoic acid receptor RXR	0.0057	0.1288	0.2149
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.003	0.0245	0.0301
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0081	0.2215	0.3606
Schistosoma mansoni	nuclear receptor	0.0027	0.0119	0.0199
Loa Loa (eye worm)	matrixin family protein	0.0041	0.0652	0.1323
Schistosoma mansoni	thyroid hormone receptor	0.0179	0.5993	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0027	0.0119	0.0199
Schistosoma mansoni	lamin	0.0026	0.0084	0.014
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0084	0.0042
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0669	0.1099
Brugia malayi	steroid hormone receptor	0.0057	0.1288	0.2866
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0084	0.014
Loa Loa (eye worm)	steroid hormone receptor	0.0057	0.1288	0.276
Loa Loa (eye worm)	hypothetical protein	0.003	0.0245	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0027	0.0119	0.006
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0027	0.0119	0.006
Brugia malayi	bZIP transcription factor family protein	0.0081	0.2215	0.4929
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0027	0.0119	0.0066
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0136	0.4341	0.7994
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0057	0.1288	0.2866
Schistosoma mansoni	jun-related protein	0.0066	0.1627	0.2714
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0057	0.1288	0.276
Echinococcus granulosus	geminin	0.0164	0.5409	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0027	0.0119	0.0199
Brugia malayi	Steroid receptor seven-up type 2	0.0057	0.1288	0.2866
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Echinococcus granulosus	FTZ F1 alpha	0.0057	0.1288	0.226
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0119	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Schistosoma mansoni	hypothetical protein	0.0164	0.5409	0.9026
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0057	0.1288	0.226
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0057	0.1288	0.2866
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0057	0.1288	0.2149
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0057	0.1288	0.2866
Schistosoma mansoni	zinc finger protein	0.0027	0.0119	0.0199
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.003	0.0245	0.0408
Brugia malayi	nuclear receptor NHR-88	0.0027	0.0119	0.0266
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0081	0.2215	0.4001
Brugia malayi	Nuclear hormone receptor E75	0.0027	0.0119	0.0266
Brugia malayi	Nuclear hormone receptor E75	0.0027	0.0119	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0084	0.0042
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0057	0.1288	0.2149
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0057	0.1288	0.276
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0057	0.1288	0.2037
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0057	0.1288	0.2149
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0057	0.1288	0.2149
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Onchocerca volvulus		0.0027	0.0119	0.0775
Loa Loa (eye worm)	hypothetical protein	0.003	0.0245	0.0404
Loa Loa (eye worm)	nuclear hormone receptor	0.0027	0.0119	0.0122
Brugia malayi	nuclear hormone receptor family member odr-7	0.0027	0.0119	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Brugia malayi	nuclear hormone receptor	0.0057	0.1288	0.2866
Brugia malayi	orphan nuclear receptor NR2E1	0.0027	0.0119	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0061	0.1445	0.2556
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0057	0.1288	0.226
Brugia malayi	nuclear receptor RXR	0.003	0.0245	0.0544
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0057	0.1288	0.276
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0084	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Schistosoma mansoni	coup transcription factor	0.0057	0.1288	0.2149
Brugia malayi	ecdysone receptor	0.0027	0.0119	0.0266
Echinococcus multilocularis	nuclear receptor nhr 48	0.0027	0.0119	0.006
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0057	0.1288	0.2866
Echinococcus granulosus	jun protein	0.0081	0.2215	0.4001
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.014	0.4493	0.7497
Brugia malayi	Nuclear hormone receptor-like 1	0.0057	0.1288	0.2866
Brugia malayi	hypothetical protein	0.0027	0.0119	0.0266
Schistosoma mansoni	thyroid hormone receptor	0.0179	0.5993	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0057	0.1288	0.2037
Schistosoma mansoni	lamin	0.0026	0.0084	0.014
Brugia malayi	photoreceptor-specific nuclear receptor	0.0057	0.1288	0.2866
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.0669	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0057	0.1288	0.2037
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0057	0.1288	0.226
Brugia malayi	nuclear receptor NHR-88	0.0057	0.1288	0.2866
Echinococcus granulosus	ecdysone induced protein 78C	0.0057	0.1288	0.226
Brugia malayi	Nuclear hormone receptor-like 1	0.003	0.0245	0.0544
Loa Loa (eye worm)	matrixin family protein	0.0037	0.0521	0.1029
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0057	0.1288	0.2866
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0057	0.1288	0.2149
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0057	0.1288	0.2866
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0057	0.1288	0.226
Loa Loa (eye worm)	hypothetical protein	0.003	0.0245	0.0404
Brugia malayi	nuclear receptor RXR	0.0027	0.0119	0.0266
Schistosoma mansoni	hypothetical protein	0.0066	0.1627	0.2714
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.0669	0.5
Brugia malayi	intermediate filament protein	0.0026	0.0084	0.0187
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0027	0.0119	0.0199
Schistosoma mansoni	hypothetical protein	0.0122	0.3781	0.631
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Brugia malayi	Nuclear hormone receptor-like 1	0.003	0.0245	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0057	0.1288	0.2866
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0057	0.1288	0.2866
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2129	0.466
Brugia malayi	nuclear receptor NHR-67	0.0027	0.0119	0.0266
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0057	0.1288	0.2866
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0027	0.0119	0.006
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0536	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0057	0.1288	0.2037
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1288	0.276
Brugia malayi	Matrixin family protein	0.0041	0.0652	0.145
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0179	0.5993	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0282	1	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0122	0.3781	0.6943
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0057	0.1288	0.2037
Onchocerca volvulus		0.0064	0.1541	1
Brugia malayi	nuclear hormone receptor	0.0027	0.0119	0.0266
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0119	0.0199
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.0669	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0057	0.1288	0.2866
Loa Loa (eye worm)	hypothetical protein	0.003	0.0245	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0057	0.1288	0.226
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0027	0.0119	0.006
Brugia malayi	ecdysteroid receptor	0.0057	0.1288	0.2866
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.003	0.0245	0.0404
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0027	0.0119	0.006
Echinococcus multilocularis	jun protein	0.0081	0.2215	0.3606
Onchocerca volvulus		0.0057	0.1288	0.8358
Echinococcus granulosus	nuclear receptor nhr 48	0.0027	0.0119	0.0066
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0027	0.0119	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0119	0.0122
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0027	0.0119	0.0775
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0027	0.0119	0.0122
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0027	0.0119	0.0122
Onchocerca volvulus		0.0026	0.0084	0.0545
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0057	0.1288	0.2866
Giardia lamblia	Fructose-bisphosphate aldolase	0.0282	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0057	0.1288	0.276
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0122	0.3781	0.6257

Activities

Activity type	Activity value	Assay description	Source	Reference
Hammett constant (ADMET)	= 0.15	Hammett constant was evaluated	ChEMBL.	8667357

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: 206345

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 107816