Detailed information for compound 1391696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.16 | Formula: C13H14BrNO
  • H donors: 1 H acceptors: 1 LogP: 2.73 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(c1ccccc1)C[n+]1ccccc1.[Br-]
  • InChi: 1S/C13H14NO.BrH/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;/h1-10,13,15H,11H2;1H/q+1;/p-1
  • InChiKey: DUDBGEWEHYCPPA-UHFFFAOYSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

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 DNA topoisomerase 2 homolog 0.0241 0.1747 1
Leishmania major mitochondrial DNA topoisomerase II 0.0596 0.5455 1
Loa Loa (eye worm) TOPoisomerase family member 0.0241 0.1747 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0977 0.5592
Mycobacterium ulcerans DNA gyrase subunit B 0.103 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.103 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0241 0.1747 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0977 0.5592
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0241 0.1747 1
Schistosoma mansoni DNA topoisomerase II 0.0241 0.1747 1
Plasmodium vivax DNA topoisomerase II, putative 0.0241 0.1747 0.1747
Leishmania major DNA topoisomerase ii 0.0167 0.0977 0.1791
Plasmodium vivax DNA gyrase subunit B, putative 0.103 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0596 0.5455 1
Plasmodium falciparum DNA gyrase subunit B 0.103 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.103 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.103 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0241 0.1747 1
Giardia lamblia DNA topoisomerase II 0.0208 0.1409 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0355 0.2938 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0241 0.1747 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0596 0.5455 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0241 0.1747 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0241 0.1747 0.3202
Trypanosoma cruzi DNA topoisomerase II, putative 0.0167 0.0977 0.1791
Trichomonas vaginalis DNA topoisomerase II, putative 0.0241 0.1747 1
Brugia malayi Probable DNA topoisomerase II 0.0241 0.1747 1
Chlamydia trachomatis DNA gyrase subunit B 0.0676 0.6292 0.6292
Trypanosoma cruzi DNA topoisomerase II, putative 0.0167 0.0977 0.1791
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0167 0.0977 0.1791
Trypanosoma brucei DNA topoisomerase ii 0.0596 0.5455 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0167 0.0977 0.1791
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0241 0.1747 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0241 0.1747 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0596 0.5455 1
Plasmodium falciparum DNA topoisomerase 2 0.0241 0.1747 0.1747

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6573 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.