Detailed information for compound 1769280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.393 | Formula: C18H14N4O4S
  • H donors: 2 H acceptors: 4 LogP: 1.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)c2c(n1)n(c1cccc(c1)NS(=O)(=O)C)c1c(c2)cccc1
  • InChi: 1S/C18H14N4O4S/c1-27(25,26)21-12-6-4-7-13(10-12)22-15-8-3-2-5-11(15)9-14-16(22)19-18(24)20-17(14)23/h2-10,21H,1H3,(H,20,23,24)
  • InChiKey: VEXGASXJDARWTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein Get druggable targets OG5_131766 All targets in OG5_131766
Echinococcus granulosus traf and tnf receptor associated protein Get druggable targets OG5_131766 All targets in OG5_131766
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein Get druggable targets OG5_131766 All targets in OG5_131766
Echinococcus multilocularis traf and tnf receptor associated protein Get druggable targets OG5_131766 All targets in OG5_131766
Neospora caninum endonuclease/exonuclease/phosphatase domain- containing protein, putative Get druggable targets OG5_131766 All targets in OG5_131766
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase Get druggable targets OG5_131766 All targets in OG5_131766
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei KREX1 tyrosyl-DNA phosphodiesterase 2 362 aa 321 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0593 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0593 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0593 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0593 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0593 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0593 0.5 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0593 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0593 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0593 0.5 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0593 0.5 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0593 0.5 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0593 0.5 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0593 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0593 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0593 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0593 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0593 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0593 0.5 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0593 0.5 0.5
Plasmodium vivax RNA helicase-1, putative 0.0593 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0593 0.5 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0593 0.5 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0593 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 4.66 uM Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins ChEMBL. 23859074
IC50 (binding) > 200 uM Inhibition of APE-1 (unknown origin) using double-stranded AP-site containing DNA as substrate after 30 mins by fluorescence assay ChEMBL. 23859074
Imax (binding) = 75 % Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins ChEMBL. 23859074
Inhibition (binding) < 30 % Inhibition of TDP1 (unknown origin) using double-stranded AP-site containing DNA as substrate at 100 uM after 30 mins by fluorescence assay relative to control ChEMBL. 23859074
permeability (ADMET) = 0.41 ucm/s Permeability across apical to basolateral side in human Caco2 cells ChEMBL. 23859074

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.