Detailed information for compound 287926

Basic information

Technical information
  • TDR Targets ID: 287926
  • Name: 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-ethoxy-5 -methyl-1H-pyrrole-2-carboxylic acid
  • MW: 314.336 | Formula: C17H18N2O4
  • H donors: 3 H acceptors: 3 LogP: 2.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1c(C)[nH]c(c1/C=C/C(=O)Nc1ccccc1)C(=O)O
  • InChi: 1S/C17H18N2O4/c1-3-23-16-11(2)18-15(17(21)22)13(16)9-10-14(20)19-12-7-5-4-6-8-12/h4-10,18H,3H2,1-2H3,(H,19,20)(H,21,22)/b10-9+
  • InChiKey: CUQXMUFPXRSCKU-MDZDMXLPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(E)-3-anilino-3-oxo-prop-1-enyl]-4-ethoxy-5-methyl-1H-pyrrole-2-carboxylic acid
  • 4-ethoxy-5-methyl-3-[(E)-3-oxo-3-phenylazanyl-prop-1-enyl]-1H-pyrrole-2-carboxylic acid
  • 3-[(E)-3-anilino-3-keto-prop-1-enyl]-4-ethoxy-5-methyl-1H-pyrrole-2-carboxylic acid
  • 4-ethoxy-5-methyl-3-[(E)-3-oxo-3-(phenylamino)prop-1-enyl]-1H-pyrrole-2-carboxylic acid
  • 4-ethoxy-3-[(E)-3-keto-3-(phenylamino)prop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.6933 0.6035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2265 0.1537
Echinococcus granulosus nmda type glutamate receptor 0.01 0.7375 0.6606
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.5438 1
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.7375 0.7127
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 0.5438 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 0.5438 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.2667 0.4899
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.3729 0.6858
Loa Loa (eye worm) hypothetical protein 0.0051 0.2667 0.4899
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2265 0.416
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.5438 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.2667 0.4899
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.2804 0.4744
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.3729 0.1893
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 0.5438 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 0.5438 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.3729 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1125 0.2062
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.5438 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.3729 0.3139
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.5438 1
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.8235 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.3729 0.3663
Echinococcus multilocularis nmda type glutamate receptor 0.0127 1 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 0.5438 0.4102
Loa Loa (eye worm) hypothetical protein 0.008 0.5438 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.3729 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.2804 0.752
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.3729 0.659
Schistosoma mansoni peptidase Clp (S14 family) 0.008 0.5438 0.6066
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.2804 0.2127
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.2804 0.752
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.6933 0.6645
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.2804 0.0697
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.3729 0.3663
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.2667 0.4899
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2265 0.1603
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 0.5438 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2265 0.1603
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.5438 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0427 0.0786
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2265 0.1537
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.5438 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.3729 0.6858
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2265 0.1603
Brugia malayi Probable ClpP-like protease 0.008 0.5438 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1125 0.2062
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 0.5438 0.5008
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.3729 0.6858
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2265 0.416

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -5.17 Inhibition of binding of [3H]-glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex. ChEMBL. 9526557
Log Ki (binding) = 5.17 Inhibition of binding of [3H]-glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex. ChEMBL. 9526557

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.

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