Detailed information for compound 1389071

Basic information

Technical information
  • TDR Targets ID: 1389071
  • Name: S-(2,3-dihydroxy-4-sulfanylbutyl) thiophene-2 -carbothioate
  • MW: 264.385 | Formula: C9H12O3S3
  • H donors: 2 H acceptors: 3 LogP: 1.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(C(CSC(=O)c1cccs1)O)O
  • InChi: 1S/C9H12O3S3/c10-6(4-13)7(11)5-15-9(12)8-2-1-3-14-8/h1-3,6-7,10-11,13H,4-5H2
  • InChiKey: QRUCCBJNKMZJKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • S-(2,3-dihydroxy-4-sulfanyl-butyl) thiophene-2-carbothioate
  • 2-thiophenecarbothioic acid S-(2,3-dihydroxy-4-mercaptobutyl) ester
  • thiophene-2-carbothioic acid S-(2,3-dihydroxy-4-mercapto-butyl) ester
  • PC-0095745
  • PCMD-CC-MCM-30
  • MLS001045547
  • SMR000386112

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
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 %
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0875 0.9856 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0887 1 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.012 0.0195 0.0195
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0766 0.8458 0.8458
Echinococcus multilocularis adam 17 protease 0.0223 0.1506 0.1506
Schistosoma mansoni immunophilin 0.0887 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0875 0.9856 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0878 0.9887 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.012 0.0195 0.0197
Trichomonas vaginalis fk506-binding protein, putative 0.0875 0.9856 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0887 1 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0132 0.0338 0.0338
Trichomonas vaginalis immunophilin, putative 0.0875 0.9856 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0875 0.9856 1
Echinococcus granulosus geminin 0.0205 0.1272 0.1272
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.014 0.0443 0.0443
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.012 0.0195 0.5
Echinococcus granulosus FK506 binding protein 2 0.012 0.0195 0.0195
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0875 0.9856 0.9856
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.012 0.0195 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.012 0.0195 0.5
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.012 0.0195 0.5
Echinococcus granulosus adam 17 protease 0.0245 0.179 0.179
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.1506 0.1506
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.014 0.0443 0.0443
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0875 0.9856 0.9856
Echinococcus multilocularis fk506 binding protein 0.0875 0.9856 0.9856
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0766 0.8458 0.8458
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0875 0.9856 1
Loa Loa (eye worm) hypothetical protein 0.0757 0.8345 0.8436
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.012 0.0195 0.0197
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0875 0.9856 1
Leishmania major fk506-binding protein 1-like protein 0.0875 0.9856 1
Schistosoma mansoni fk506 binding protein 0.012 0.0195 0.0195
Onchocerca volvulus 0.0123 0.0225 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0875 0.9856 1
Schistosoma mansoni hypothetical protein 0.0205 0.1272 0.1272
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0875 0.9856 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0875 0.9856 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.012 0.0195 0.0197
Loa Loa (eye worm) FKBP5 protein 0.0875 0.9856 1
Leishmania major peptidylprolyl isomerase-like protein 0.0875 0.9856 1
Schistosoma mansoni hypothetical protein 0.012 0.0195 0.0195
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0887 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0875 0.9856 1
Echinococcus multilocularis geminin 0.0205 0.1272 0.1272
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.012 0.0195 0.5
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.012 0.0195 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0875 0.9856 1
Schistosoma mansoni immunophilin 0.0766 0.8458 0.8458
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0875 0.9856 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0875 0.9856 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.012 0.0195 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0875 0.9856 1
Loa Loa (eye worm) hypothetical protein 0.0468 0.4648 0.4609
Schistosoma mansoni hypothetical protein 0.0205 0.1272 0.1272
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0875 0.9856 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.012 0.0195 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.012 0.0195 0.5
Schistosoma mansoni immunophilin 0.0887 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0875 0.9856 0.9969
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0875 0.9856 1
Echinococcus multilocularis 0.012 0.0195 0.0195

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 3.763 uM PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0651 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) 18.526 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 (binding) = 25.1189 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) = 31.6228 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 Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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