Detailed information for compound 311792

Basic information

Technical information
  • TDR Targets ID: 311792
  • Name: 3-bromo-2-oxopropanoic acid
  • MW: 166.958 | Formula: C3H3BrO3
  • H donors: 1 H acceptors: 3 LogP: 0.46 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)CBr
  • InChi: 1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
  • InChiKey: PRRZDZJYSJLDBS-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-bromo-2-oxo-propanoic acid
  • 3-bromo-2-keto-propionic acid
  • bromopyruvate
  • 3-bromo-2-oxopropionic acid
  • 1113-59-3
  • NSC11731
  • 238341_ALDRICH
  • 3-03-00-01167 (Beilstein Handbook Reference)
  • BRN 1746786
  • EINECS 214-206-5
  • NSC 11731
  • NSC62343
  • NSC 62343
  • .beta.-Bromopyruvic acid
  • 3-BROMOPYRUVATE
  • 3-bromopyruvic acid
  • bromopyruvic acid
  • Propanoic acid, 3-bromo-2-oxo-
  • Pyruvic acid, bromo-
  • NCIOpen2_000241
  • 16490_FLUKA

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) Curated by TDR Targets References
Mycobacterium tuberculosis Malate synthase G GlcB Curated by TDR Targets References
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) Curated by TDR Targets References
Mycobacterium leprae PROBABLE MALATE SYNTHASE G GLCB Curated by TDR Targets References
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) Get druggable targets OG5_129572 All targets in OG5_129572
Candida albicans isocitrate lyase capable of functionally substituting for S. cerevisiae ICL1 (YER065C) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium ulcerans isocitrate lyase AceAb Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) Get druggable targets OG5_129572 All targets in OG5_129572
Candida albicans isocitrate lyase capable of functionally substituting for S. cerevisiae ICL1 (YER065C) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium ulcerans isocitrate lyase Icl Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium ulcerans malate synthase G Get druggable targets OG5_159543 All targets in OG5_159543
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium leprae PROBABLE MALATE SYNTHASE G GLCB Get druggable targets OG5_159543 All targets in OG5_159543
Mycobacterium tuberculosis Malate synthase G GlcB Get druggable targets OG5_159543 All targets in OG5_159543

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Isocitrate lyase Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 367 aa 295 aa 87.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Matrilysin homolog 0.0096 0 0.5
Mycobacterium tuberculosis Malate synthase G GlcB 0.2754 1 1
Loa Loa (eye worm) matrixin family protein 0.0105 0.0033 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0096 0 0.5
Mycobacterium ulcerans malate synthase G 0.2754 1 1
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.1882 0.6721 0.5344
Brugia malayi Matrixin family protein 0.0105 0.0033 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0158 0.0232 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0158 0.0232 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 1.8 mM Inhibitory activity of the compound against dihydrodipicolinic acid synthase was determined ChEMBL. 7241506
Ki (functional) = 1.8 mM Inhibitory activity of the compound against dihydrodipicolinic acid synthase was determined ChEMBL. 7241506

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:

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

6 literature references were collected for this gene.

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