Detailed information for compound 280243

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.16 | Formula: C16H11BrO4
  • H donors: 1 H acceptors: 2 LogP: 3.7 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(oc2c(c1=O)ccc(c2)Br)c1ccc(cc1)O
  • InChi: 1S/C16H11BrO4/c1-20-16-14(19)12-7-4-10(17)8-13(12)21-15(16)9-2-5-11(18)6-3-9/h2-8,18H,1H3
  • InChiKey: COYCKBCGRLLZOK-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
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.1432 0.3369 0.3369
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.319 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1106 0.2137 0.2137
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.2308 0.6674 0.619
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.1723 0.4466 0.3661
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.1432 0.3369 0.3369
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.1106 0.2137 0.0994
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0876 0.1269 0.1269
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.319 1 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.1645 0.4173 0.3325
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.1106 0.2137 0.0994
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.1645 0.4173 0.3325
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1106 0.2137 0.2137
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.2308 0.6674 0.619
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.319 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.1106 0.2137 0.0994
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.1645 0.4173 0.3325
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.319 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.319 1 1
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.1645 0.4173 0.3325
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1106 0.2137 0.0994
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.1106 0.2137 0.0994
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0876 0.1269 0.1269
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.1106 0.2137 0.0994
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.2308 0.6674 0.619

Activities

Activity type Activity value Assay description Source Reference
CyD50 (functional) < 1 ug ml-1 Cytotoxic dose at which 50% growth of normal cells is inhibited against rhino virus infection. ChEMBL. 1847431
CyD50 (ADMET) = 30 ug ml-1 Cytotoxic dose at which 50% growth of normal cells is inhibited ChEMBL. 1847431
ED99 (functional) > 30 ug ml-1 Minimum drug concentration at which 99% of the polio virus is inhibited ChEMBL. 1847431
MNTD (functional) = 30 ug ml-1 Maximal non-toxic dose (MNTD) that shows antiviral activity. ChEMBL. 1847431
RF (functional) = 10 The ratio of the poliovirus viral titer of the virus control (reduction factor) to the viral titer in the presence of the maximal non-toxic dose (RF MNTD) ChEMBL. 1847431
TI 99 (functional) < 1 Therapeutic Index measured as the ratio of CyD50(polio) / ED99(polio) values ChEMBL. 1847431

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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