Detailed information for compound 1411168

Basic information

Technical information
  • TDR Targets ID: 1411168
  • Name: 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol- 3-yl]-N-(2-methoxyphenyl)-2-oxoacetamide
  • MW: 376.448 | Formula: C23H24N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)C(=O)c1cc(n(c1C)c1cc(C)cc(c1)C)C
  • InChi: 1S/C23H24N2O3/c1-14-10-15(2)12-18(11-14)25-16(3)13-19(17(25)4)22(26)23(27)24-20-8-6-7-9-21(20)28-5/h6-13H,1-5H3,(H,24,27)
  • InChiKey: XOIOWCIFNNJOQR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-(3,5-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]-N-(2-methoxyphenyl)-2-oxo-acetamide
  • 2-[1-(3,5-dimethylphenyl)-2,5-dimethyl-3-pyrrolyl]-N-(2-methoxyphenyl)-2-oxoacetamide
  • 2-[1-(3,5-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-N-(2-methoxyphenyl)acetamide
  • 2-[1-(3,5-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]-N-(2-methoxyphenyl)-2-oxo-ethanamide
  • NCGC00120280-01
  • E136-0698

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0115 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trypanosoma cruzi hypothetical protein, conserved 0.0578 0.3232 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0115 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0115 0.0316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0115 0.0316 0.0316
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0115 0.0316 0.0316
Trypanosoma cruzi target of rapamycin kinase 3 0.0115 0.0316 0.0978
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0115 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0047 0.1478
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0072 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0115 0.0316 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0115 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0115 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0072 0.0047 0.1478
Giardia lamblia GTOR 0.0115 0.0316 0.5
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0115 0.0316 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0115 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0115 0.0316 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0115 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0115 0.0316 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1342 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0115 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.0047 0.1478
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0115 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Leishmania major hypothetical protein, conserved 0.06 0.3371 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0115 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0072 0.0047 0.1478
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1651 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 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) 25.1189 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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