Detailed information for compound 306786

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.237 | Formula: C20H17BN2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)N1N=C(c2ccccc2)c2c(B1O)cccc2
  • InChi: 1S/C20H17BN2O3S/c1-15-11-13-17(14-12-15)27(25,26)23-21(24)19-10-6-5-9-18(19)20(22-23)16-7-3-2-4-8-16/h2-14,24H,1H3
  • InChiKey: WAQMOYFBEWTAST-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
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.1409 0.8762
Chlamydia trachomatis glutamine binding protein 0.0049 0.0588 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1409 0.2825
Toxoplasma gondii ABC1 family protein 0.0037 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1409 0.2825
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0234 1
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.1608 1
Echinococcus multilocularis nmda type glutamate receptor 0.0159 0.6041 1
Echinococcus granulosus glutamate receptor NMDA 0.0091 0.2644 0.4377
Loa Loa (eye worm) TAR-binding protein 0.0066 0.1409 0.8762
Echinococcus granulosus tar DNA binding protein 0.0066 0.1409 0.2333
Echinococcus granulosus chromobox protein 1 0.007 0.1608 0.2662
Echinococcus granulosus nmda type glutamate receptor 0.0159 0.6041 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0049 0.0588 1
Leishmania major hypothetical protein, conserved 0.0037 0 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0047 0.0488 0.0808
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.3133 0.5186
Schistosoma mansoni glutamate receptor NMDA 0.0138 0.4988 1
Trichomonas vaginalis chromobox protein, putative 0.007 0.1608 1
Echinococcus granulosus nmda type glutamate receptor 0.01 0.3133 0.5186
Loa Loa (eye worm) RNA binding protein 0.0066 0.1409 0.8762
Echinococcus granulosus chromobox protein 1 0.007 0.1608 0.2662
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0086 0.0535
Echinococcus multilocularis glutamate receptor 2 0.0047 0.0488 0.0808
Trichomonas vaginalis chromobox protein, putative 0.007 0.1608 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1409 0.2825
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0047 0.0488 0.0808
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0047 0.0488 0.0808
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0047 0.0488 0.0808
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0086 0.0535
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0047 0.0488 0.0808
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0068 0.1542 0.2552
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0086 0.3686
Mycobacterium leprae Probable lipase LipE 0.0037 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0047 0.0488 0.0808
Echinococcus multilocularis chromobox protein 1 0.007 0.1608 0.2662
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0047 0.0488 0.0808
Brugia malayi TAR-binding protein 0.0066 0.1409 0.8762
Schistosoma mansoni chromobox protein 0.007 0.1608 0.3224
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0234 0.1452
Echinococcus multilocularis tar DNA binding protein 0.0066 0.1409 0.2333
Mycobacterium leprae conserved hypothetical protein 0.0037 0 0.5
Echinococcus granulosus glutamate receptor 2 0.0047 0.0488 0.0808
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.1409 0.8762
Brugia malayi Heterochromatin protein 1 0.007 0.1608 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1409 0.2825
Schistosoma mansoni chromobox protein 0.007 0.1608 0.3224
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0049 0.0588 0.0588
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0049 0.0588 0.5
Plasmodium vivax hypothetical protein, conserved 0.0037 0 0.5
Echinococcus multilocularis chromobox protein 1 0.007 0.1608 0.2662
Loa Loa (eye worm) hypothetical protein 0.0039 0.0086 0.0535
Brugia malayi RNA binding protein 0.0066 0.1409 0.8762
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0049 0.0588 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0049 0.0588 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0091 0.2644 0.4377
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0234 0.1452
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0047 0.0488 0.0808
Trypanosoma brucei hypothetical protein, conserved 0.0037 0 0.5
Brugia malayi chromobox protein homolog 3 0.0039 0.0086 0.0535
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1409 0.2825

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 300 mg kg-1 Antibacterial activity againist E. coli 120 infected NMRI mice after peroral administration ChEMBL. 6379179
ED50 (functional) > 300 mg kg-1 Antibacterial activity againist E. coli 120 infected NMRI mice after peroral administration ChEMBL. 6379179
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration of compound against Escherichia coli delta 120 ChEMBL. 6379179
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration of compound against Salmonella typhimurium delta 119 ChEMBL. 6379179
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration of compound against Escherichia coli delta 120 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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