Detailed information for compound 1739221

Basic information

Technical information
  • TDR Targets ID: 1739221
  • Name: 3,7-dimethyl-1-benzofuran-2-carboxylic acid
  • MW: 190.195 | Formula: C11H10O3
  • H donors: 1 H acceptors: 2 LogP: 2.91 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1oc2c(c1C)cccc2C
  • InChi: 1S/C11H10O3/c1-6-4-3-5-8-7(2)10(11(12)13)14-9(6)8/h3-5H,1-2H3,(H,12,13)
  • InChiKey: KUEJSYJMMRPGTH-UHFFFAOYSA-N  

Network

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Synonyms

  • 3,7-dimethylbenzofuran-2-carboxylic acid
  • 3,7-dimethyl-2-benzofurancarboxylic acid
  • 3,7-Dimethyl-benzofuran-2-carboxylic acid
  • BAS 12719308
  • ST5293861

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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0308 0 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0308 0 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0308 0 0.5
Leishmania major fk506-binding protein 1-like protein 0.0308 0 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0308 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0308 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0308 0 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0308 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0308 0 0.5
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0659 0.5693 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0308 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0308 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0308 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0308 0 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0659 0.5693 0.5
Schistosoma mansoni immunophilin 0.0308 0 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0308 0 0.5
Loa Loa (eye worm) FKBP5 protein 0.0308 0 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0308 0 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0308 0 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0308 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0308 0 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0308 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0308 0 0.5
Echinococcus multilocularis fk506 binding protein 0.0308 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0308 0 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0308 0 0.5
Schistosoma mansoni immunophilin 0.0308 0 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0308 0 0.5
Trichomonas vaginalis immunophilin, putative 0.0308 0 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0308 0 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0308 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 102 uM Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay ChEMBL. 23244564
Ki (binding) > 1000 uM Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay ChEMBL. 23244564
Ki (binding) > 1000 uM Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay ChEMBL. 23244564

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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