Detailed information for compound 1420467

Basic information

Technical information
  • TDR Targets ID: 1420467
  • Name: 5-bromo-2,3,4-trimethylbenzoic acid
  • MW: 243.097 | Formula: C10H11BrO2
  • H donors: 1 H acceptors: 2 LogP: 3.23 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cc(Br)c(c(c1C)C)C
  • InChi: 1S/C10H11BrO2/c1-5-6(2)8(10(12)13)4-9(11)7(5)3/h4H,1-3H3,(H,12,13)
  • InChiKey: RZMHOTLNHRMNQM-UHFFFAOYSA-N  

Network

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Synonyms

  • ST5036754
  • MLS000062022
  • Enamine_001356
  • SMR000070944

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum ataxin-2 like protein, putative 0.0207 0.6992 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0207 0.6992 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.6992 1
Brugia malayi hypothetical protein 0.0207 0.6992 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.5975 0.8546
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0132 0.3758 1
Plasmodium vivax ataxin-2 like protein, putative 0.0207 0.6992 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0093 0.2112 0.5622
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0052 0.0377 1
Brugia malayi prolyl oligopeptidase family protein 0.0132 0.3758 0.5375
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0052 0.0377 0.0377
Trypanosoma cruzi PAB1-binding protein , putative 0.0207 0.6992 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.0052 0.0377 0.0377
Echinococcus granulosus prolyl endopeptidase 0.0132 0.3758 1
Brugia malayi N-terminal motif family protein 0.0183 0.5975 0.8546
Onchocerca volvulus Prolyl endopeptidase homolog 0.0132 0.3758 0.6289
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Leishmania major oligopeptidase b 0.0052 0.0377 0.0539
Plasmodium falciparum ataxin-2 like protein, putative 0.0207 0.6992 0.5
Trypanosoma cruzi oligopeptidase b 0.0052 0.0377 0.0539
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0093 0.2112 0.5622
Trypanosoma cruzi prolyl endopeptidase 0.0132 0.3758 0.5375
Trypanosoma brucei oligopeptidase b 0.0052 0.0377 0.0539
Trypanosoma brucei prolyl endopeptidase 0.0132 0.3758 0.5375
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0207 0.6992 1
Trypanosoma cruzi oligopeptidase b 0.0052 0.0377 0.0539
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0052 0.0377 0.0539
Loa Loa (eye worm) hypothetical protein 0.0132 0.3758 0.5375
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0052 0.0377 0.0539
Echinococcus multilocularis prolyl endopeptidase 0.0132 0.3758 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0052 0.0377 0.0539
Trypanosoma brucei PAB1-binding protein , putative 0.0207 0.6992 1
Schistosoma mansoni hypothetical protein 0.0093 0.2112 0.5622
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0132 0.3758 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0132 0.3758 0.5375
Leishmania major hypothetical protein, conserved 0.0207 0.6992 1
Toxoplasma gondii prolyl endopeptidase 0.0132 0.3758 0.5375
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0052 0.0377 1
Brugia malayi hypothetical protein 0.0134 0.3856 0.5515
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0118 0.3169 0.3169
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0183 0.5975 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0052 0.0377 0.0539
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0052 0.0377 0.0539
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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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