Detailed information for compound 1739836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 269.361 | Formula: C16H15NOS
  • H donors: 1 H acceptors: 0 LogP: 4.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)OCCSc1cc2c([nH]1)cccc2
  • InChi: 1S/C16H15NOS/c1-2-7-14(8-3-1)18-10-11-19-16-12-13-6-4-5-9-15(13)17-16/h1-9,12,17H,10-11H2
  • InChiKey: IPUPFUPOJLGSIA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.4211 0.4211
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.006 0.3425 0.8134
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0011 0 0.5
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0042 0.2216 0.5
Schistosoma mansoni endonuclease related 0.0042 0.2216 0.2216
Trypanosoma cruzi endonuclease G, putative 0.0042 0.2216 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0011 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Schistosoma mansoni hypothetical protein 0.0153 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.4211 0.4211
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.4211 0.4211
Onchocerca volvulus 0.0153 1 1
Leishmania major endonuclease G, putative 0.0042 0.2216 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0153 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0071 0.4211 0.4211
Loa Loa (eye worm) hypothetical protein 0.006 0.3425 0.3425
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0042 0.2216 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0042 0.2216 0.5
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0011 0 0.5
Echinococcus multilocularis Endonuclease G 0.0042 0.2216 0.5262
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Echinococcus multilocularis ectonucleotide 0.006 0.3425 0.8134
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0011 0 0.5
Trypanosoma cruzi endonuclease G, putative 0.0042 0.2216 0.5
Echinococcus granulosus Endonuclease G 0.0042 0.2216 0.5262
Loa Loa (eye worm) hypothetical protein 0.0071 0.4211 0.4211
Echinococcus granulosus ectonucleotide 0.006 0.3425 0.8134
Trypanosoma brucei endonuclease G, putative 0.0042 0.2216 1
Trypanosoma brucei endonuclease G, putative 0.0042 0.2216 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0042 0.2216 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.4211 0.4211
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.4211 0.4211
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.4211 1
Mycobacterium ulcerans hypothetical protein 0.0011 0 0.5
Trypanosoma brucei endonuclease G, putative 0.0042 0.2216 1
Onchocerca volvulus 0.0071 0.4211 0.4211
Brugia malayi endonuclease G, mitochondrial precursor 0.0042 0.2216 0.2216
Onchocerca volvulus 0.0071 0.4211 0.4211
Loa Loa (eye worm) hypothetical protein 0.0071 0.4211 0.4211
Mycobacterium leprae hypothetical protein 0.0011 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.006 0.3425 0.8134

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.4 uM Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay ChEMBL. 23301637

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

1 literature reference was collected for this gene.

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