Detailed information for compound 428049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.717 | Formula: C21H14BrClN4O4
  • H donors: 1 H acceptors: 4 LogP: 5.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)N1C(=O)[C@H]([C@H]1c1cc(ccc1O)/N=N/c1ccc(cc1)[N+](=O)[O-])Cl
  • InChi: 1S/C21H14BrClN4O4/c22-12-1-6-15(7-2-12)26-20(19(23)21(26)29)17-11-14(5-10-18(17)28)25-24-13-3-8-16(9-4-13)27(30)31/h1-11,19-20,28H/b25-24+/t19-,20+/m0/s1
  • InChiKey: QFGYHMSJNSEXDC-QQIVJABXSA-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
Onchocerca volvulus 0.0112 1 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0062 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0062 0 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0112 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0062 0 0.5
Plasmodium falciparum histone deacetylase 1 0.0062 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0062 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0062 0 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0062 0 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0112 1 1
Giardia lamblia Histone deacetylase 0.0062 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0062 0 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0062 0 0.5
Leishmania major histone deacetylase, putative 0.0062 0 0.5
Trypanosoma brucei histone deacetylase 1 0.0062 0 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0062 0 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0112 1 1
Onchocerca volvulus Deterin homolog 0.0112 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0062 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0062 0 0.5
Echinococcus multilocularis inhibitor of apoptosis protein 0.0112 1 1
Leishmania major histone deacetylase, putative 0.0062 0 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0112 1 1
Entamoeba histolytica histone deacetylase, putative 0.0062 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0062 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0062 0 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0112 1 1
Schistosoma mansoni hypothetical protein 0.0112 1 1
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0112 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 1 1

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) 0 Antimicrobial activity against Staphylococcus aureus at 400 ug/ml after 48 hrs by disc-diffusion assay ChEMBL. 17098426
IZ (functional) 0 Antimicrobial activity against Salmonella typhi at 400 ug/ml after 48 hrs by disc-diffusion assay ChEMBL. 17098426
IZ (functional) = 8 mm Antimicrobial activity against Bacillus anthracis at 400 ug/ml after 48 hrs by disc-diffusion assay ChEMBL. 17098426
MIC (functional) 0 Antimicrobial activity against Aspergillus fumigatus after 72 hrs by broth dilution assay ChEMBL. 17098426
MIC (functional) = 4000 ug ml-1 Antimicrobial activity against Candida albicans after 72 hrs by broth dilution assay ChEMBL. 17098426
MIC (functional) = 4000 ug ml-1 Antimicrobial activity against Aspergillus niger after 72 hrs by broth dilution assay ChEMBL. 17098426
MIC (functional) = 4000 ug ml-1 Antimicrobial activity against Candida albicans after 72 hrs by broth dilution assay ChEMBL. 17098426

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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