TDR Targets

Basic information

Technical information

TDR Targets ID: 1310704
Name: (5E)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-y lmethylidene)-2-sulfanylidene-1,3-thiazolidin -4-one
MW: 340.441 | Formula: C13H12N2O3S3
H donors: 0 H acceptors: 4 LogP: 1.48 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: S=C1S/C(=C/c2cccnc2)/C(=O)N1C1CCS(=O)(=O)C1
InChi: 1S/C13H12N2O3S3/c16-12-11(6-9-2-1-4-14-7-9)20-13(19)15(12)10-3-5-21(17,18)8-10/h1-2,4,6-7,10H,3,5,8H2/b11-6+
InChiKey: SPNNEPQLTTUSOV-IZZDOVSWSA-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

(5E)-3-(1,1-dioxothiolan-3-yl)-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-4-one
(5E)-3-(1,1-dioxo-3-thiolanyl)-5-(3-pyridylmethylene)-2-thioxo-4-thiazolidinone
(5E)-3-(1,1-diketothiolan-3-yl)-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-4-one
3-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-5-pyridin-3-ylmethylene-2-thioxo-thiazolidin-4-one
MLS000552888
SMR000177504
BAS 02251239

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Schistosoma mansoni	hypothetical protein	0.0043	0.0223	0.0318
Echinococcus multilocularis	muscleblind protein 1	0.018	0.1397	0.1996
Brugia malayi	Dopamine receptor	0.0018	0.0001	0.0001
Schistosoma mansoni	lamin	0.0033	0.013	0.0184
Brugia malayi	GnHR receptor homolog	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.018	0.1397	0.1397
Brugia malayi	Dopamine receptor protein 2	0.0018	0.0001	0.0001
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0018	0.0001	0.0001
Loa Loa (eye worm)	TYRA-2 protein	0.0018	0.0001	0.0001
Brugia malayi	RE15519p	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0018	0.0001	0.0001
Echinococcus granulosus	muscleblind protein	0.018	0.1397	0.1996
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Entamoeba histolytica	hypothetical protein	0.0043	0.0223	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	G protein-coupled receptor F59B2.13	0.0018	0.0001	0.0001
Loa Loa (eye worm)	G-protein coupled receptor	0.0018	0.0001	0.0001
Echinococcus granulosus	lamin dm0	0.0033	0.013	0.0184
Brugia malayi	putative neuropeptide receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	Dopamine receptor protein 1	0.0018	0.0001	0.0001
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0018	0.0001	0.0001
Echinococcus multilocularis	musashi	0.0033	0.013	0.0184
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus multilocularis	muscleblind protein	0.018	0.1397	0.1996
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus granulosus	geminin	0.0205	0.1605	0.2293
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0018	0.0001	0.0001
Brugia malayi	G-protein coupled receptor	0.0018	0.0001	0.0001
Onchocerca volvulus	Huntingtin homolog	0.0148	0.1119	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.013	0.013
Echinococcus multilocularis	lamin	0.0033	0.013	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	neuropeptide F receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.013	0.013
Brugia malayi	larval opioid receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	AKH receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0223	0.0318
Brugia malayi	neuropeptide F receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.018	0.1397	0.1397
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0018	0.0001	0.0001
Brugia malayi	G protein-coupled receptor	0.0018	0.0001	0.0001
Brugia malayi	Melatonin receptor type 1A	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0033	0.013	0.013
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0018	0.0001	0.0001
Loa Loa (eye worm)	neuropeptide F receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0223	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	follicle stimulating hormone receptor	0.0018	0.0001	0.0001
Onchocerca volvulus		0.0033	0.013	0.1153
Brugia malayi	hypothetical protein	0.0148	0.1119	0.1119
Brugia malayi	intermediate filament protein	0.0033	0.013	0.013
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0043	0.0223	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0125	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1119	0.1119
Onchocerca volvulus		0.0033	0.013	0.1153
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0223	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus granulosus	intermediate filament protein	0.0033	0.013	0.0184
Loa Loa (eye worm)	hypothetical protein	0.1184	1	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.6995	1
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0018	0.0001	0.0001
Brugia malayi	Serotonin receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	G-protein coupled receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Entamoeba histolytica	hypothetical protein	0.0043	0.0223	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	putative neuropeptide receptor NPR1	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1119	0.1119
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Onchocerca volvulus	Huntingtin homolog	0.0148	0.1119	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0223	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.1605	0.2293
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	ORL1-like opioid receptor	0.0018	0.0001	0.0001
Brugia malayi	sulfakinin receptor protein	0.0018	0.0001	0.0001
Schistosoma mansoni	intermediate filament proteins	0.0033	0.013	0.0184
Echinococcus granulosus	lamin	0.0033	0.013	0.0184
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.6995	1
Schistosoma mansoni	lamin	0.0033	0.013	0.0184
Brugia malayi	hypothetical protein	0.0018	0.0001	0.0001
Echinococcus multilocularis	lamin dm0	0.0033	0.013	0.0184
Entamoeba histolytica	hypothetical protein	0.0043	0.0223	0.5
Loa Loa (eye worm)	hypothetical protein	0.1184	1	1
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0018	0.0001	0.0001
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.013	0.013
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	melatonin receptor type 1A	0.0018	0.0001	0.0001
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.6995	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.1184	1	1
Echinococcus multilocularis	geminin	0.0205	0.1605	0.2293
Brugia malayi	Muscleblind-like protein	0.018	0.1397	0.1397
Schistosoma mansoni	hypothetical protein	0.0205	0.1605	0.2293
Brugia malayi	G-protein coupled receptor	0.0018	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0001	0.0001
Brugia malayi	Serotonin receptor	0.0018	0.0001	0.0001

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 22.476 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)]	ChEMBL.	No reference
EC50 (functional)	> 150 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)]	ChEMBL.	No reference
EC50 (functional)	> 150 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)]	ChEMBL.	No reference
EC50 (functional)	> 160 uM	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	10 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.581 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1418240

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 1310704