Detailed information for compound 1653729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.142 | Formula: C11H14BrFN2O4
  • H donors: 2 H acceptors: 3 LogP: 0.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1Br)F)n1cc(CC)c(=O)[nH]c1=O
  • InChi: 1S/C11H14BrFN2O4/c1-2-5-3-15(11(18)14-9(5)17)10-8(13)7(12)6(4-16)19-10/h3,6-8,10,16H,2,4H2,1H3,(H,14,17,18)/t6-,7-,8+,10-/m1/s1
  • InChiKey: ZGCADEVTMALELU-BDNRQGISSA-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
Echinococcus granulosus tyrosine kinase 0.0274 0.0441 0.0294
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0274 0.0441 0.0548
Loa Loa (eye worm) hypothetical protein 0.0274 0.0441 0.0441
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0274 0.0441 0.0294
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.0902 0.2255 0.2345
Loa Loa (eye worm) hypothetical protein 0.0274 0.0441 0.0441
Schistosoma mansoni hypothetical protein 0.0173 0.0152 0.003
Echinococcus multilocularis nmda type glutamate receptor 0.0274 0.0441 0.0294
Schistosoma mansoni tyrosine kinase 0.0274 0.0441 0.0349
Loa Loa (eye worm) hypothetical protein 0.0746 0.1806 0.1806
Schistosoma mansoni hypothetical protein 0.0173 0.0152 0.003
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0274 0.0441 0.0294
Trypanosoma cruzi extracellular receptor, putative 0.0274 0.0441 0.5
Loa Loa (eye worm) hypothetical protein 0.3583 1 1
Brugia malayi Guanylyl cyclase protein 23 0.0274 0.0441 0.0548
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.2637 0.7267 0.9019
Loa Loa (eye worm) RGC/RGC protein kinase 0.0274 0.0441 0.0441
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0274 0.0441 0.0294
Brugia malayi Receptor family ligand binding region containing protein 0.0274 0.0441 0.0548
Schistosoma mansoni hypothetical protein 0.0472 0.1015 0.0981
Brugia malayi hypothetical protein 0.016 0.0113 0.014
Loa Loa (eye worm) hypothetical protein 0.0274 0.0441 0.0441
Schistosoma mansoni metabotropic glutamate receptor 0.2438 0.6693 0.723
Echinococcus granulosus receptor type guanylyl cyclase 0.0274 0.0441 0.0294
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0746 0.1806 0.1806
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0274 0.0441 0.0294
Loa Loa (eye worm) hypothetical protein 0.0274 0.0441 0.0441
Onchocerca volvulus Poor gastrulation protein homolog 0.0472 0.1015 1
Loa Loa (eye worm) hypothetical protein 0.0472 0.1015 0.1015
Echinococcus multilocularis GPCR, family 3, C terminal 0.0472 0.1015 0.0877
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0274 0.0441 0.0294
Brugia malayi Receptor family ligand binding region containing protein 0.0746 0.1806 0.2241
Echinococcus granulosus glutamate receptor 2 0.0274 0.0441 0.0294
Echinococcus granulosus metabotropic glutamate receptor 2 0.2438 0.6693 0.6642
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0274 0.0441 0.0294
Schistosoma mansoni tyrosine kinase 0.0274 0.0441 0.0349
Loa Loa (eye worm) RGC/RGC protein kinase 0.0274 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.016 0.0113 0.0113
Echinococcus multilocularis receptor type guanylyl cyclase 0.0274 0.0441 0.0294
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.3309 0.921 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0472 0.1015 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0472 0.1015 0.126
Schistosoma mansoni metabotropic glutamate receptor 0.1419 0.3748 0.3989
Entamoeba histolytica hypothetical protein 0.0274 0.0441 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0274 0.0441 0.0349
Echinococcus granulosus glutamate receptor 2 0.0274 0.0441 0.0294
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0274 0.0441 0.0294
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0274 0.0441 0.0441
Echinococcus multilocularis tyrosine kinase 0.0274 0.0441 0.0294
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0274 0.0441 0.3641
Echinococcus multilocularis metabotropic glutamate receptor 2 0.2438 0.6693 0.6642
Echinococcus granulosus GPCR family 3 C terminal 0.0472 0.1015 0.0877
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0274 0.0441 0.0294
Echinococcus granulosus atrial natriuretic peptide receptor 0.0274 0.0441 0.0294
Brugia malayi metabotropic glutamate receptor type 2 0.1419 0.3748 0.4652
Onchocerca volvulus 0.0274 0.0441 0.3641
Onchocerca volvulus 0.0274 0.0441 0.3641
Leishmania major extracellular receptor, putative 0.0274 0.0441 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.291 0.8057 1
Echinococcus multilocularis glutamate receptor 2 0.0274 0.0441 0.0294
Loa Loa (eye worm) RGC/RGC protein kinase 0.0274 0.0441 0.0441
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0746 0.1806 0.1806
Schistosoma mansoni protein kinase 0.0274 0.0441 0.0349
Brugia malayi hypothetical protein 0.0274 0.0441 0.0548
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0274 0.0441 0.0294
Echinococcus granulosus nmda type glutamate receptor 0.0274 0.0441 0.0294
Loa Loa (eye worm) hypothetical protein 0.0274 0.0441 0.0441
Loa Loa (eye worm) glutamate receptor 0.1145 0.2958 0.2958
Echinococcus multilocularis metabotropic glutamate receptor 5 0.3583 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.0441 0.0441
Echinococcus multilocularis glutamate receptor 2 0.0274 0.0441 0.0294
Loa Loa (eye worm) glutamate receptor 0.291 0.8057 0.8057
Loa Loa (eye worm) hypothetical protein 0.0274 0.0441 0.0441

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 ug ml-1 Toxicity against human HuH7 cells after 2 days by XTT assay ChEMBL. 22664188
GI (functional) = 50 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra assessed as inhibition of microbial growth at 5 ug/ml incubated for 6 days by MABA method ChEMBL. 22664188
GI (functional) = 56 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra assessed as inhibition of microbial growth at 10 ug/ml incubated for 6 days by MABA method ChEMBL. 22664188
GI (functional) = 65 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra assessed as inhibition of microbial growth at 50 ug/ml incubated for 6 days by MABA method ChEMBL. 22664188
GI (functional) = 78 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra assessed as inhibition of microbial growth at 100 ug/ml incubated for 6 days by MABA method ChEMBL. 22664188
MIC50 (functional) = 5 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Ra assessed as inhibition of microbial growth incubated for 6 days by MABA method ChEMBL. 22664188

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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