Detailed information for compound 72131

Basic information

Technical information
  • TDR Targets ID: 72131
  • Name: 3,4-dimethyl-1H-pyrrole-2,5-dicarbaldehyde
  • MW: 151.163 | Formula: C8H9NO2
  • H donors: 1 H acceptors: 2 LogP: 1.03 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1[nH]c(c(c1C)C)C=O
  • InChi: 1S/C8H9NO2/c1-5-6(2)8(4-11)9-7(5)3-10/h3-4,9H,1-2H3
  • InChiKey: OBJSCIPKJZMQMD-UHFFFAOYSA-N  

Network

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Synonyms

  • 3,4-dimethyl-1H-pyrrole-2,5-dicarboxaldehyde

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli fused histidinol-phosphatase/imidazoleglycerol-phosphate dehydratase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB Get druggable targets OG5_129258 All targets in OG5_129258
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB Get druggable targets OG5_129258 All targets in OG5_129258
Candida albicans Imidazole glycerol phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258
Candida albicans Imidazole glycerol phosphate dehydratase Get druggable targets OG5_129258 All targets in OG5_129258

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 leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0225 0 0.5
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.0455 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 uM Compound was evaluated in the imidazole glycerol phosphate dehydratase (IGPD) endpoint assay for inhibition of the IGPD enzyme Starlite. 12067551
IC50 (binding) = 7.1 uM Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis ChEMBL. 12067551

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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