Detailed information for compound 227256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.527 | Formula: C19H19N7O6S2
  • H donors: 3 H acceptors: 7 LogP: -2.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(c1ccc2c(c1)OCO2)N)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C
  • InChi: 1S/C19H19N7O6S2/c1-25-19(22-23-24-25)34-6-9-5-33-17-13(16(28)26(17)14(9)18(29)30)21-15(27)12(20)8-2-3-10-11(4-8)32-7-31-10/h2-4,12-13,17H,5-7,20H2,1H3,(H,21,27)(H,29,30)
  • InChiKey: XBEOJPGPSHRUBG-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

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
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0631 0.6886 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0465 0.4186 0.6078
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.042 0.3456 0.5018
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0778 0.927 1
Schistosoma mansoni retinoic acid receptor RXR 0.0465 0.4186 0.6078
Toxoplasma gondii DNA polymerase 0.0631 0.6886 1
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0631 0.6886 0.5
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0631 0.6886 0.5
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0631 0.6886 1
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0631 0.6886 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0631 0.6886 1
Brugia malayi nuclear hormone receptor 0.0778 0.927 1
Loa Loa (eye worm) hypothetical protein 0.0738 0.8619 0.9297
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0631 0.6886 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.044 0.3766 0.5468
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0631 0.6886 1
Schistosoma mansoni amine GPCR 0.0424 0.3515 0.5104
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0631 0.6886 1
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0631 0.6886 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0516 0.5004 0.7266
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0631 0.6886 1
Brugia malayi DNA polymerase delta catalytic subunit 0.0631 0.6886 0.7428
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0631 0.6886 0.6886
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0631 0.6886 0.7428

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.14 mg kg-1 Tested for the antimicrobial activity against Streptococcus pyogenes in mice ChEMBL. 7381838
ED50 (functional) = 0.31 mg kg-1 Tested for the antimicrobial activity against Salmonella aureus, benzylpenicillin sensitive in mice,subcutaneously ChEMBL. 7381838
ED50 (functional) = 0.37 mg kg-1 Tested for the antimicrobial activity against Streptococcus pyogenes in mice ChEMBL. 7381838
ED50 (functional) = 0.74 mg kg-1 Tested for the antimicrobial activity against Streptococcus pneumoniae in mice ChEMBL. 7381838
ED50 (functional) > 2 mg kg-1 Tested for the antimicrobial activity against Salmonella aureus, benzylpenicillin sensitive in mice, perorally ChEMBL. 7381838
ED50 (functional) = 2.1 mg kg-1 Tested for the antimicrobial activity against Escherichia coli in mice ChEMBL. 7381838
ED50 (functional) < 3.1 mg kg-1 Tested for the antimicrobial activity against Salmonella schottmuelleri in mice ChEMBL. 7381838
ED50 (functional) > 10 mg kg-1 Tested for the antimicrobial activity against Streptococcus pneumoniae in mice ChEMBL. 7381838
ED50 (functional) = 16 mg kg-1 Tested for the antimicrobial activity against Salmonella schottmuelleri in mice ChEMBL. 7381838
MIC (functional) = 0.05 ug ml-1 Tested for inhibition of visible growth of Streptococcus pyogenes ChEMBL. 7381838
MIC (functional) = 0.1 ug ml-1 Tested for inhibition of visible growth of Streptococcus pneumoniae ChEMBL. 7381838
MIC (functional) = 0.2 ug ml-1 Tested for inhibition of visible growth of Staphylococcus aureus, benzylpenicillin sensitive ChEMBL. 7381838
MIC (functional) = 0.8 ug ml-1 Tested for inhibition of visible growth of Salmonella schottmuelleri ChEMBL. 7381838
MIC (functional) = 1.6 ug ml-1 Tested for inhibition of visible growth of Staphylococcus aureus ChEMBL. 7381838
MIC (functional) = 3.1 ug ml-1 Tested for inhibition of visible growth of Enterobacter aerogenes ChEMBL. 7381838
MIC (functional) = 3.1 ug ml-1 Tested for inhibition of visible growth of Escherichia coli ChEMBL. 7381838
MIC (functional) = 3.1 ug ml-1 Tested for inhibition of visible growth of Klebsiella pneumoniae ChEMBL. 7381838
MIC (functional) = 6.2 ug ml-1 Tested for inhibition of visible growth of Enterobacter cloacae ChEMBL. 7381838
MIC (functional) = 25 ug ml-1 Tested for inhibition of visible growth of Proteus mirabilis ChEMBL. 7381838
MIC (functional) = 50 ug ml-1 Tested for inhibition of visible growth of Streptococcus faecalis ChEMBL. 7381838

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.