Detailed information for compound 1350695

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  


Substructure search Similarity search

Network

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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 %
Obtained from network model

Ranking Plot

Putative Targets List

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

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

Bibliographic References

No literature references available for this target.

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