Detailed information for compound 1412531

Basic information

Technical information
  • TDR Targets ID: 1412531
  • Name: 4-[(4-methylphenyl)methyl]thieno[2,3-d]pyrrol e-5-carboxylic acid
  • MW: 271.334 | Formula: C15H13NO2S
  • H donors: 1 H acceptors: 2 LogP: 3.59 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Cn1c(cc2c1ccs2)C(=O)O
  • InChi: 1S/C15H13NO2S/c1-10-2-4-11(5-3-10)9-16-12-6-7-19-14(12)8-13(16)15(17)18/h2-8H,9H2,1H3,(H,17,18)
  • InChiKey: LKKGEPKUCBGPGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4-methylphenyl)methyl]-5-thieno[2,3-d]pyrrolecarboxylic acid
  • 4-(4-methylbenzyl)thieno[2,3-d]pyrrole-5-carboxylic acid
  • MLS000522037
  • SMR000132445

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.4966 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.4966 1 1
Leishmania major methylthioadenosine phosphorylase, putative 0.1601 0.0329 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.4044 0.7351 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.4966 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.4966 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.4966 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.4044 0.7351 1
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.1601 0.0329 0.0329
Mycobacterium ulcerans purine nucleoside phosphorylase 0.4966 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.4044 0.7351 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.1601 0.0329 0.0329
Treponema pallidum uridine phosphorylase (udp) 0.4044 0.7351 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.1601 0.0329 0.0329
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.348 0.5729 0.5729
Schistosoma mansoni purine nucleoside phosphorylase 0.4966 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.4966 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.4966 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.4044 0.7351 1
Plasmodium falciparum purine nucleoside phosphorylase 0.4044 0.7351 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.4044 0.7351 0.7351
Echinococcus multilocularis purine nucleoside phosphorylase 0.348 0.5729 0.5729
Brugia malayi MTAP 0.1601 0.0329 0.0329
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1601 0.0329 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.4966 1 1
Chlamydia trachomatis AMP nucleosidase 0.1486 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.348 0.5729 0.5729
Echinococcus multilocularis methylthioadenosine phosphorylase 0.1601 0.0329 0.0329
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.1601 0.0329 0.0574
Echinococcus multilocularis purine nucleoside phosphorylase 0.4966 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.4044 0.7351 0.7351
Schistosoma mansoni methylthioadenosine phosphorylase 0.1601 0.0329 0.0329
Echinococcus multilocularis purine nucleoside phosphorylase 0.4966 1 1
Loa Loa (eye worm) hypothetical protein 0.348 0.5729 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.4966 1 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.4044 0.7351 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1601 0.0329 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.1601 0.0329 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4966 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.4966 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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