Detailed information for compound 1483151

Basic information

Technical information
  • TDR Targets ID: 1483151
  • Name: 6-(phenylmethylsulfanyl)pyridine-3-sulfonic a cid
  • MW: 281.351 | Formula: C12H11NO3S2
  • H donors: 1 H acceptors: 4 LogP: 1.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OS(=O)(=O)c1ccc(nc1)SCc1ccccc1
  • InChi: 1S/C12H11NO3S2/c14-18(15,16)11-6-7-12(13-8-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15,16)
  • InChiKey: UMKKNGSOOFISJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(phenylmethylthio)-3-pyridinesulfonic acid
  • 6-(benzylthio)pyridine-3-sulfonic acid
  • AJ-333/25006276
  • 6-(benzylsulfanyl)pyridine-3-sulfonic acid
  • MLS001180440
  • SMR000476534
  • 6-(phenylmethylsulfanyl)pyridin-1-ium-3-sulfonate
  • 6-(phenylmethylthio)-3-pyridin-1-iumsulfonate
  • 6-(benzylthio)pyridin-1-ium-3-sulfonate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis microtubule associated protein 2 0.0691 0.2034 0.2034
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0057 0.0057
Entamoeba histolytica hypothetical protein, conserved 0.0255 0.0661 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.3218 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0255 0.0661 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.1082 0.3267 0.3229
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0255 0.0661 0.0608
Brugia malayi calpain family protein 1 0.0064 0.006 0.0003
Loa Loa (eye worm) hypothetical protein 0.0064 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0255 0.0661 0.0661
Echinococcus granulosus prolyl endopeptidase 0.0255 0.0661 0.0608
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1082 0.3267 1
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.0667 0.0022
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3218 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0255 0.0661 0.0608
Trichomonas vaginalis conserved hypothetical protein 0.0255 0.0661 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0255 0.0661 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1082 0.3267 1
Brugia malayi MH2 domain containing protein 0.012 0.0234 0.0178
Echinococcus multilocularis geminin 0.017 0.0392 0.0392
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.0071 0.0014
Echinococcus multilocularis prolyl endopeptidase 0.0255 0.0661 0.0661
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0057 0.0057
Loa Loa (eye worm) prolyl oligopeptidase 0.0255 0.0661 0.0661
Entamoeba histolytica prolyl oligopeptidase family protein 0.0255 0.0661 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0064 0.006 0.0003
Brugia malayi prolyl oligopeptidase family protein 0.0255 0.0661 0.0608
Mycobacterium tuberculosis Probable peptidase 0.0255 0.0661 0.5
Loa Loa (eye worm) calpain family protein 1 0.0064 0.006 0.006
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1082 0.3267 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0234 0.0234
Loa Loa (eye worm) hypothetical protein 0.0064 0.006 0.006
Schistosoma mansoni hypothetical protein 0.017 0.0392 0.0337
Echinococcus granulosus acylamino acid releasing enzyme 0.0255 0.0661 0.0608
Giardia lamblia Alanyl dipeptidyl peptidase 0.0255 0.0661 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0255 0.0661 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0255 0.0661 0.0661
Echinococcus multilocularis calpain A 0.0068 0.0071 0.0071
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0068 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0827 0.2463 0.2463
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3218 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0057 0.0057
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0255 0.0661 0.0608
Loa Loa (eye worm) RNA binding protein 0.0063 0.0057 0.0057
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1082 0.3267 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0667 0.0022
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0255 0.0661 0.5
Plasmodium vivax hypothetical protein, conserved 0.0255 0.0661 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0255 0.0661 0.0661
Brugia malayi prolyl oligopeptidase family protein 0.1082 0.3267 0.3229
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0255 0.0661 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0255 0.0661 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3218 1 1
Plasmodium falciparum peptidase, putative 0.0255 0.0661 0.5
Schistosoma mansoni hypothetical protein 0.017 0.0392 0.0337
Echinococcus granulosus calpain A 0.0068 0.0071 0.0014
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0255 0.0661 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1082 0.3267 0.3267
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0255 0.0661 0.5
Loa Loa (eye worm) hypothetical protein 0.0255 0.0661 0.0661
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0234 0.0234
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0667 0.0022
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1082 0.3267 0.3229
Giardia lamblia Alanyl dipeptidyl peptidase 0.0255 0.0661 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0255 0.0661 0.0608
Brugia malayi hypothetical protein 0.0827 0.2463 0.242
Leishmania major hypothetical protein, conserved 0.0257 0.0667 0.0022
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0255 0.0661 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0691 0.2034 0.1989
Echinococcus granulosus geminin 0.017 0.0392 0.0337
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.0071 0.0014
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0068 0.0071 0.0014
Brugia malayi prolyl oligopeptidase family protein 0.0255 0.0661 0.0608
Loa Loa (eye worm) hypothetical protein 0.0255 0.0661 0.0661
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3218 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0255 0.0661 0.0608
Brugia malayi calpain family protein 1 0.0064 0.006 0.0003
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1082 0.3267 1
Echinococcus granulosus microtubule associated protein 2 0.0691 0.2034 0.1989
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1082 0.3267 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

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

Bibliographic References

No literature references available for this target.

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