Detailed information for compound 1459642

Basic information

Technical information
  • TDR Targets ID: 1459642
  • Name: methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-car boxylate
  • MW: 229.274 | Formula: C14H15NO2
  • H donors: 1 H acceptors: 1 LogP: 2.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(C)[nH]c(c1c1ccccc1)C
  • InChi: 1S/C14H15NO2/c1-9-12(11-7-5-4-6-8-11)13(10(2)15-9)14(16)17-3/h4-8,15H,1-3H3
  • InChiKey: WHIISYUHGILSKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester
  • ZINC00051335
  • A1289/0058717
  • SMR000024950
  • EU-0084687
  • MLS000090340
  • TimTec1_004534

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
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
Loa Loa (eye worm) presenilin spe-4 0.0156 0.0273 0.0273
Brugia malayi hypothetical protein 0.0156 0.0273 0.0271
Onchocerca volvulus 0.0033 0.0001 0.5
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0446 0.0908 1
Brugia malayi hypothetical protein 0.0217 0.0407 0.0406
Echinococcus granulosus nicalin 0.008 0.0105 0.0104
Trypanosoma brucei Aph-1 protein, putative 0.1788 0.3854 1
Echinococcus granulosus Nicastrin 0.0217 0.0407 0.0406
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0446 0.0908 1
Echinococcus multilocularis presenilin 0.0446 0.0908 0.0907
Entamoeba histolytica presenilin 1 peptidase, putative 0.0446 0.0908 1
Brugia malayi hypothetical protein 0.0156 0.0273 0.0271
Trypanosoma cruzi Aph-1 protein, putative 0.1788 0.3854 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.4588 1 1
Brugia malayi gamma-secretase subunit pen-2 0.0418 0.0848 0.0847
Toxoplasma gondii hypothetical protein 0.0156 0.0273 1
Brugia malayi hypothetical protein 0.0217 0.0407 0.0406
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0126 0.0206 0.027
Loa Loa (eye worm) hypothetical protein 0.0217 0.0407 0.0407
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0446 0.0908 0.2143
Brugia malayi Presenilin spe-4 0.0156 0.0273 0.0271
Echinococcus multilocularis gamma secretase subunit aph 1 0.4588 1 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0446 0.0908 1
Echinococcus granulosus presenilin enhancer 2 0.0418 0.0848 0.0847
Loa Loa (eye worm) hypothetical protein 0.0033 0.0001 0.0001
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0446 0.0908 0.2143
Echinococcus multilocularis Nicastrin 0.0217 0.0407 0.0406
Brugia malayi Presenilin spe-4 0.0156 0.0273 0.0271
Echinococcus multilocularis presenilin enhancer 2 0.0418 0.0848 0.0847
Echinococcus multilocularis nicalin 0.008 0.0105 0.0104
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0446 0.0908 1
Brugia malayi Presenilin family protein 0.0446 0.0908 0.0907
Onchocerca volvulus 0.0033 0.0001 0.5
Brugia malayi hypothetical protein 0.0156 0.0273 0.0271
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0001 0.0001
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0001 0.0001
Echinococcus granulosus gamma secretase subunit aph 1 0.4588 1 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0446 0.0908 0.0907
Echinococcus granulosus presenilin 0.0446 0.0908 0.0907
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0446 0.0908 0.2143
Schistosoma mansoni hypothetical protein 0.0217 0.0407 0.0406
Echinococcus multilocularis Nicastrin 0.0217 0.0407 0.0406
Schistosoma mansoni gamma-secretase subunit aph-1 0.4588 1 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0418 0.0848 0.0848
Brugia malayi Presenilin spe-4 0.0156 0.0273 0.0271
Brugia malayi Presenilin-like protein At2g29900 0.0156 0.0273 0.0271
Trypanosoma cruzi Aph-1 protein, putative 0.1788 0.3854 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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