TDR Targets

Basic information

Technical information

TDR Targets ID: 1350695
Name: 3-(phenylsulfanylmethyl)furan-2-carboxylic ac id
MW: 234.271 | Formula: C12H10O3S
H donors: 1 H acceptors: 2 LogP: 2.85 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1occc1CSc1ccccc1
InChi: 1S/C12H10O3S/c13-12(14)11-9(6-7-15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChiKey: YCGOMTXSMKAZBN-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

3-[(phenylthio)methyl]-2-furancarboxylic acid
3-[(phenylthio)methyl]-2-furoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1451	0.1607
Echinococcus granulosus	muscleblind protein	0.0145	0.6045	0.6031
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0285	0.0283
Brugia malayi	PHD-finger family protein	0.0024	0.0392	0.0392
Schistosoma mansoni	hypothetical protein	0.0047	0.1451	0.1607
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0063	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0406	0.0372
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0081	0.3075	0.305
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1451	0.1451
Schistosoma mansoni	jun-related protein	0.0066	0.236	0.2638
Schistosoma mansoni	hypothetical protein	0.0205	0.8848	1
Brugia malayi	MH2 domain containing protein	0.0116	0.4683	0.4683
Schistosoma mansoni	hypothetical protein	0.0066	0.236	0.2638
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0285	0.025
Echinococcus multilocularis	muscleblind protein	0.0145	0.6045	0.6031
Onchocerca volvulus		0.0064	0.2256	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0406	0.5
Echinococcus granulosus	jun protein	0.0081	0.3075	0.305
Schistosoma mansoni	hypothetical protein	0.002	0.0198	0.0184
Echinococcus multilocularis	jun protein	0.0081	0.3075	0.305
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0893	0.086
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.1972	0.1944
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0406	0.5
Echinococcus granulosus	zinc finger protein	0.0019	0.015	0.0115
Schistosoma mansoni	zinc finger protein	0.0019	0.015	0.013
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.1972	0.1944
Echinococcus granulosus	survival motor neuron protein 1	0.0229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1004	0.0972
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0893	0.086
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	1	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0285	0.025
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1198	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2473	0.2446
Brugia malayi	bZIP transcription factor family protein	0.0081	0.3075	0.3075
Brugia malayi	hypothetical protein	0.0064	0.2256	0.2256
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0406	0.5
Brugia malayi	hypothetical protein	0.0024	0.0406	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0079	0.297	0.2945
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1111	0.1079
Echinococcus granulosus	geminin	0.0205	0.8848	0.8844
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0406	0.5
Leishmania major	hypothetical protein, conserved	0.0024	0.0406	0.5
Brugia malayi	Muscleblind-like protein	0.0145	0.6045	0.6045
Brugia malayi	Bromodomain containing protein	0.0073	0.2667	0.2667
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0406	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0081	0.3075	0.305
Brugia malayi	Bromodomain containing protein	0.0037	0.1	0.1
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0406	0.5
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.6045	0.6031
Loa Loa (eye worm)	hypothetical protein	0.0145	0.6045	0.6031
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.4683	0.4664
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.4683	0.4664
Echinococcus multilocularis	zinc finger protein	0.0019	0.015	0.0115
Schistosoma mansoni	bromodomain containing protein	0.0061	0.2135	0.2382
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0406	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.6045	0.6031
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0198	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0229	1	1
Echinococcus multilocularis	geminin	0.0205	0.8848	0.8844
Schistosoma mansoni	hypothetical protein	0.0205	0.8848	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0657 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)	0.1032 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 (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (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: CHEMBL1446302

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 1350695