Detailed information for compound 1406832

Basic information

Technical information
  • TDR Targets ID: 1406832
  • Name: ethyl 4-[3-[(2-methoxycarbonylphenyl)amino]-3 -oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxy late
  • MW: 372.415 | Formula: C20H24N2O5
  • H donors: 2 H acceptors: 3 LogP: 3.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1[nH]c(c(c1C)CCC(=O)Nc1ccccc1C(=O)OC)C
  • InChi: 1S/C20H24N2O5/c1-5-27-20(25)18-12(2)14(13(3)21-18)10-11-17(23)22-16-9-7-6-8-15(16)19(24)26-4/h6-9,21H,5,10-11H2,1-4H3,(H,22,23)
  • InChiKey: WGTBPODCYFKXED-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 4-[3-[(2-methoxycarbonylphenyl)amino]-3-oxo-propyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • 4-[3-[(2-methoxycarbonylphenyl)amino]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
  • 4-[3-[(2-carbomethoxyphenyl)amino]-3-keto-propyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
  • G793-0103
  • NCGC00134624-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cytoplasmic intermediate filament 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
Echinococcus granulosus cytoplasmic intermediate filament 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 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
Onchocerca volvulus 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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin 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 expressed protein 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 mansoni intermediate filament proteins 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 granulosus lamin 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis lamin dm0 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus lamin dm0 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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1059 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1059 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.1665
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.1665
Mycobacterium leprae Probable lipase LipE 0.0043 0.1059 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4902 0.7679
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1059 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.1059 0.5
Onchocerca volvulus 0.0043 0.1059 0.0728
Onchocerca volvulus 0.0043 0.1059 0.0728
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1059 0.1665
Echinococcus granulosus lamin 0.0033 0.0643 0.6069
Echinococcus multilocularis lamin dm0 0.0033 0.0643 0.6069
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1059 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1059 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0643 0.101
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1059 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.1059 0.1665
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0643 0.101
Echinococcus multilocularis musashi 0.0033 0.0643 0.6069
Leishmania major hypothetical protein, conserved 0.0043 0.1059 0.5
Echinococcus multilocularis lamin 0.0033 0.0643 0.6069
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1059 0.1577
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1059 0.5
Brugia malayi hypothetical protein 0.0182 0.6363 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.1665
Onchocerca volvulus 0.0182 0.6363 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1059 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.1059 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.1059 0.5
Onchocerca volvulus 0.0043 0.1059 0.0728
Loa Loa (eye worm) hypothetical protein 0.0033 0.0643 0.101
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4902 0.7703
Brugia malayi beta-lactamase 0.0043 0.1059 0.1577
Echinococcus granulosus lamin dm0 0.0033 0.0643 0.6069
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1059 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1059 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.1665
Toxoplasma gondii ABC1 family protein 0.0043 0.1059 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1059 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1059 1
Brugia malayi beta-lactamase family protein 0.0043 0.1059 0.1577
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.1665
Echinococcus granulosus intermediate filament protein 0.0033 0.0643 0.6069
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1059 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1059 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0066 0.0104
Brugia malayi beta-lactamase family protein 0.0043 0.1059 0.1577
Loa Loa (eye worm) hypothetical protein 0.0032 0.062 0.0975
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1059 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.6363 1
Brugia malayi intermediate filament protein 0.0033 0.0643 0.0916
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4902 0.7703
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1059 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1059 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0643 0.0916
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.1665

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2818 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.