Detailed information for compound 1701082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.261 | Formula: C19H18BrFN2O2
  • H donors: 2 H acceptors: 2 LogP: 3.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCN2C(=O)c1ccccc1F)Br
  • InChi: 1S/C19H18BrFN2O2/c20-11-5-6-16-14(9-11)18-13(17(10-24)22-16)7-8-23(18)19(25)12-3-1-2-4-15(12)21/h1-6,9,13,17-18,22,24H,7-8,10H2/t13-,17+,18-/m1/s1
  • InChiKey: FVYMDQNVOKPIEP-JEBQAFNWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Arrow homolog 0.0044 0 0.5
Echinococcus multilocularis Tolloid protein 1 0.0044 0 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0 0.5
Brugia malayi Fibulin-1 precursor 0.0044 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 1 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 1 0.5
Schistosoma mansoni egf-like domain protein 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0044 0 0.5
Echinococcus multilocularis laminin 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0044 0 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0184 1 0.5
Echinococcus granulosus Tolloid protein 1 0.0044 0 0.5
Echinococcus granulosus laminin 0.0044 0 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0044 0 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0044 0 0.5
Echinococcus multilocularis fibrillin 1 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0044 0 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0184 1 0.5
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0044 0 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0044 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 1.81 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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