Detailed information for compound 1357343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.39 | Formula: C12H9N9S2
  • H donors: 1 H acceptors: 7 LogP: 1.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(cn1)c1csc2c1c(ncn2)Sc1nnnn1C
  • InChi: 1S/C12H9N9S2/c1-21-12(18-19-20-21)23-10-8-7(4-22-9(8)16-5-17-10)6-2-14-11(13)15-3-6/h2-5H,1H3,(H2,13,14,15)
  • InChiKey: PWOMEIYJUFGQQR-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 huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837

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 dipeptidyl aminopeptidaseprotein 0.0177 0.2942 0.2942
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0059 0 0.5
Brugia malayi hypothetical protein 0.0148 0.2221 0.7549
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0199 0.351 0.351
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0177 0.2942 0.4124
Schistosoma mansoni hypothetical protein 0.0344 0.7135 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0059 0 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0059 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0458 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0059 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0177 0.2942 1
Echinococcus multilocularis neuropeptide receptor A26 0.0458 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0177 0.2942 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0222 0.4078 1
Echinococcus multilocularis geminin 0.0344 0.7135 0.7135
Echinococcus granulosus geminin 0.0344 0.7135 0.7135
Echinococcus granulosus neuropeptide receptor A26 0.0458 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0177 0.2942 0.2942
Schistosoma mansoni hypothetical protein 0.0307 0.6223 0.8722
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0059 0 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0199 0.351 0.351
Schistosoma mansoni hypothetical protein 0.0344 0.7135 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0177 0.2942 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 25.12 uM Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method ChEMBL. No reference
AC50 (binding) = 35.48 uM Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f2(ATP) assay ChEMBL. No reference
AC50 (binding) = 39.81 uM Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay ChEMBL. No reference
Kd (binding) Inhibition of PIP5K2C (unknown origin) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ] 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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