Detailed information for compound 1492655

Basic information

Technical information
  • TDR Targets ID: 1492655
  • Name: 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benz oic acid
  • MW: 286.309 | Formula: C13H10N4O2S
  • H donors: 1 H acceptors: 5 LogP: 1.66 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)Cn1cnc2c1ncnc2S
  • InChi: 1S/C13H10N4O2S/c18-13(19)9-3-1-8(2-4-9)5-17-7-16-10-11(17)14-6-15-12(10)20/h1-4,6-7H,5H2,(H,18,19)(H,14,15,20)
  • InChiKey: SHJUHFMRQUDXAG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(6-thioxo-3H-purin-9-yl)methyl]benzoic acid
  • 17756-30-8
  • NCIOpen2_003933
  • NSC73756

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917

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
Trichomonas vaginalis spcc417.12 protein, putative 0.0144 0.1254 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0144 0.1254 0.1254
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0079 0.0079
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0144 0.1254 0.1254
Echinococcus multilocularis neuroligin 0.0144 0.1254 0.1254
Onchocerca volvulus 0.0144 0.1254 0.5
Onchocerca volvulus 0.0144 0.1254 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0144 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0144 0.1254 0.1254
Echinococcus multilocularis acetylcholinesterase 0.0855 1 1
Schistosoma mansoni acetylcholinesterase 0.0144 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0855 1 1
Brugia malayi Carboxylesterase family protein 0.0144 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0144 0.1254 0.1254
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0144 0.1254 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0144 0.1254 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0895 0.0895
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.037 0.037
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.1254 0.1254
Loa Loa (eye worm) acetylcholinesterase 1 0.0855 1 1
Echinococcus multilocularis acetylcholinesterase 0.0855 1 1
Brugia malayi Carboxylesterase family protein 0.0144 0.1254 0.1254
Brugia malayi Carboxylesterase family protein 0.0855 1 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0079 0.0079
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0603 0.0603
Loa Loa (eye worm) hypothetical protein 0.0144 0.1254 0.1254
Schistosoma mansoni gliotactin 0.0144 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0144 0.1254 0.1254
Echinococcus granulosus para nitrobenzyl esterase 0.0144 0.1254 0.1254
Onchocerca volvulus 0.0144 0.1254 0.5
Brugia malayi hypothetical protein 0.0144 0.1254 0.1254
Brugia malayi Carboxylesterase family protein 0.0144 0.1254 0.1254
Echinococcus granulosus acetylcholinesterase 0.0855 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0855 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0144 0.1254 0.1254
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.1254 0.1254
Echinococcus multilocularis carboxylesterase 5A 0.0855 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0144 0.1254 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0144 0.1254 0.1254
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0895 0.0895
Loa Loa (eye worm) hypothetical protein 0.0144 0.1254 0.1254
Echinococcus granulosus acetylcholinesterase 0.0855 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0218 0.0218
Onchocerca volvulus 0.0144 0.1254 0.5
Loa Loa (eye worm) hypothetical protein 0.0855 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0144 0.1254 0.1254
Brugia malayi Carboxylesterase family protein 0.0144 0.1254 0.1254
Loa Loa (eye worm) carboxylesterase 0.0855 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0144 0.1254 0.1254
Onchocerca volvulus 0.0144 0.1254 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.1254 0.1254
Brugia malayi jmjC domain containing protein 0.0115 0.0895 0.0895
Mycobacterium tuberculosis Carboxylesterase LipT 0.0144 0.1254 0.5
Loa Loa (eye worm) carboxylesterase 0.0144 0.1254 0.1254
Loa Loa (eye worm) carboxylesterase 0.0144 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0144 0.1254 0.1254
Echinococcus granulosus neuroligin 0.0144 0.1254 0.1254
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0144 0.1254 0.5
Echinococcus granulosus carboxylesterase 5A 0.0855 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.1254 0.1254

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 25.1189 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.