Detailed information for compound 507313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.496 | Formula: C20H16N4O3S2
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)/C=C/1\C(=O)N=c2n(C1=N)c(SCc1ccccc1)ns2
  • InChi: 1S/C20H16N4O3S2/c1-27-16-10-13(7-8-15(16)25)9-14-17(21)24-19(22-18(14)26)29-23-20(24)28-11-12-5-3-2-4-6-12/h2-10,21,25H,11H2,1H3/b14-9-,21-17?
  • InChiKey: RIIJILFPHBZRSL-PBGDOYKQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.1244 0.1244
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0041 0.5073 0.5073
Giardia lamblia DINP protein human, muc B family 0.0041 0.5073 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0041 0.5073 0.5073
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Leishmania major DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.1244 0.1244
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Echinococcus multilocularis dna polymerase eta 0.0068 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0041 0.5073 0.5073
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1244 1
Schistosoma mansoni ap endonuclease 0.002 0.1244 0.1244
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Toxoplasma gondii exonuclease III APE 0.002 0.1244 0.2565
Echinococcus granulosus dna polymerase eta 0.0068 1 1
Schistosoma mansoni ap endonuclease 0.002 0.1244 0.1244
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.5073 0.5073
Echinococcus multilocularis dna polymerase kappa 0.0041 0.5073 0.5073
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.2755 0.2755
Entamoeba histolytica deoxycytidyl transferase, putative 0.0041 0.5073 1
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.5073 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.1244 0.1244
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1244 0.2453
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0041 0.5073 0.5073
Trypanosoma cruzi DNA polymerase eta, putative 0.004 0.4851 0.4851
Schistosoma mansoni terminal deoxycytidyl transferase 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.1244 0.1244
Trypanosoma brucei unspecified product 0.0041 0.5073 0.5073
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.1244 0.1244
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.1244 0.1244
Trypanosoma brucei unspecified product 0.0028 0.2755 0.2755
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trypanosoma cruzi DNA polymerase eta, putative 0.0068 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.1244 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1244 0.2453
Toxoplasma gondii ImpB/MucB/SamB family protein 0.004 0.4851 1
Leishmania major DNA polymerase eta, putative 0.0068 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0041 0.5073 0.5073
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0.5073 1
Trypanosoma brucei unspecified product 0.0028 0.2755 0.2755
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.2755 0.2755
Leishmania major DNA polymerase eta, putative 0.004 0.4851 0.4851
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1244 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0041 0.5073 1
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.5073 0.5073
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.1244 0.2453
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.5073 0.5073
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.1244 0.1244
Echinococcus granulosus dna polymerase kappa 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase eta, putative 0.0068 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0041 0.5073 1
Schistosoma mansoni DNA polymerase eta 0.0068 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.1244 0.1244
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.5073 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.1244 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0041 0.5073 1
Loa Loa (eye worm) hypothetical protein 0.0068 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.1244 0.2453
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.2755 0.2755
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.5073 0.5073

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27.7 uM Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3) ChEMBL. 18358718
IC50 (binding) = 27.7 uM Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3) ChEMBL. 18358718

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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