Detailed information for compound 306274

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 266.124 | Formula: C11H15BN2O3S
  • H donors: 1 H acceptors: 3 LogP: 2.11 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS(=O)(=O)N1N=Cc2c(B1O)ccc(c2)C
  • InChi: 1S/C11H15BN2O3S/c1-3-6-18(16,17)14-12(15)11-5-4-9(2)7-10(11)8-13-14/h4-5,7-8,15H,3,6H2,1-2H3
  • InChiKey: WTJBYRIMZPIDNE-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0039 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0039 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0039 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0039 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 1 1
Toxoplasma gondii exonuclease III APE 0.0021 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0039 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 73 mg kg-1 Antibacterial activity againist E. coli 120 infected NMRI mice after peroral administration ChEMBL. 6379179
ED50 (functional) = 73 mg kg-1 Antibacterial activity againist E. coli 120 infected NMRI mice after peroral administration ChEMBL. 6379179
MIC (functional) = 1.25 ug ml-1 Minimum inhibitory concentration of compound against Klebsiella pneumoniae delta 217 ChEMBL. 6379179
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against Proteus mirabilis delta 89 ChEMBL. 6379179
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration of compound against Neisseria gonorrhoeae AS 7720 ChEMBL. 6379179
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration of compound against Neisseria gonorrhoeae W2 ChEMBL. 6379179
MIC (functional) = 2.5 ug ml-1 Minimum inhibitory concentration of compound against Salmonella typhimurium delta 119 ChEMBL. 6379179
MIC (functional) = 6.25 ug ml-1 Minimum inhibitory concentration of compound against Escherichia coli delta 120 ChEMBL. 6379179
MIC (functional) = 6.25 ug ml-1 Minimum inhibitory concentration of compound against Escherichia coli delta 120 ChEMBL. 6379179
MIC (functional) = 10 ug ml-1 Minimum inhibitory concentration of compound against E. aerogenes delta 220 ChEMBL. 6379179

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.

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