Detailed information for compound 287302

Basic information

Technical information
  • TDR Targets ID: 287302
  • Name: 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo -1H-pyrrole-2-carboxylic acid
  • MW: 508.05 | Formula: C14H10I2N2O3
  • H donors: 3 H acceptors: 3 LogP: 3.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1)/C=C/c1c([nH]c(c1I)I)C(=O)O
  • InChi: 1S/C14H10I2N2O3/c15-11-9(12(14(20)21)18-13(11)16)6-7-10(19)17-8-4-2-1-3-5-8/h1-7,18H,(H,17,19)(H,20,21)/b7-6+
  • InChiKey: COGHVODXNXHCAH-VOTSOKGWSA-N  

Network

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Synonyms

  • 3-[(E)-3-anilino-3-oxo-prop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid
  • 4,5-diiodo-3-[(E)-3-oxo-3-phenylazanyl-prop-1-enyl]-1H-pyrrole-2-carboxylic acid
  • 3-[(E)-3-anilino-3-keto-prop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid
  • 4,5-diiodo-3-[(E)-3-oxo-3-(phenylamino)prop-1-enyl]-1H-pyrrole-2-carboxylic acid
  • 4,5-diiodo-3-[(E)-3-keto-3-(phenylamino)prop-1-enyl]-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
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
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
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative 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
Echinococcus multilocularis 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 granulosus glutamate receptor NMDA 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0398 0.0694 0.1013
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0398 0.0694 0.0518
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Loa Loa (eye worm) hypothetical protein 0.4063 0.9088 0.9538
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0398 0.0694 0.0518
Echinococcus granulosus thyroid hormone receptor alpha 0.0188 0.0212 0.0323
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0188 0.0212 0.0348
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor-like 1 0.0398 0.0694 0.0518
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0398 0.0694 0.0518
Schistosoma mansoni coup transcription factor 0.0398 0.0694 0.1013
Schistosoma mansoni thyroid hormone receptor 0.0398 0.0694 0.1013
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Schistosoma mansoni zinc finger protein 0.0188 0.0212 0.0277
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Loa Loa (eye worm) hypothetical protein 0.021 0.0264 0.0055
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0398 0.0694 0.1013
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0398 0.0694 0.1139
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.021 0.0264 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0398 0.0694 0.0518
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.021 0.0264 0.0355
Brugia malayi nuclear receptor NHR-88 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0398 0.0694 0.0518
Loa Loa (eye worm) steroid hormone receptor 0.0398 0.0694 0.0518
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor-like 1 0.021 0.0264 0.0055
Echinococcus multilocularis nmda type glutamate receptor 0.0127 0.0073 0.012
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0398 0.0694 0.1139
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0398 0.0694 0.1056
Schistosoma mansoni retinoic acid receptor RXR 0.2963 0.6569 1
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0398 0.0694 0.1139
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0398 0.0694 0.0518
Echinococcus multilocularis FTZ F1 alpha 0.0398 0.0694 0.1139
Brugia malayi nuclear receptor RXR 0.021 0.0264 0.0055
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0188 0.0212 0.0348
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0398 0.0694 0.1056
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0398 0.0694 0.1013
Echinococcus granulosus Nuclear hormone receptor HR96 0.0188 0.0212 0.0323
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0398 0.0694 0.1013
Schistosoma mansoni nuclear receptor 0.0188 0.0212 0.0277
Echinococcus granulosus nmda type glutamate receptor 0.01 0.0011 0.0016
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0188 0.0212 0.0348
Brugia malayi ecdysteroid receptor 0.0398 0.0694 0.0518
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0398 0.0694 0.1013
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0398 0.0694 0.0518
Schistosoma mansoni RAR-like nuclear receptor 0.0398 0.0694 0.1013
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.2753 0.6088 1
Brugia malayi Nuclear hormone receptor-like 1 0.021 0.0264 0.0055
Brugia malayi nuclear hormone receptor 0.0398 0.0694 0.0518
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0188 0.0212 0.0348
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0398 0.0694 0.1056
Brugia malayi nuclear hormone receptor 0.425 0.9518 1
Brugia malayi Steroid receptor seven-up type 2 0.0398 0.0694 0.0518
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0398 0.0694 0.1139
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Echinococcus granulosus Nuclear hormone receptor HR96 0.0188 0.0212 0.0323
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0398 0.0694 0.1056
Loa Loa (eye worm) hypothetical protein 0.021 0.0264 0.0055
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0398 0.0694 0.1056
Brugia malayi steroid hormone receptor 0.0398 0.0694 0.0518
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0398 0.0694 0.0518
Echinococcus granulosus ecdysone induced protein 78C 0.0398 0.0694 0.1056
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0398 0.0694 0.0518
Schistosoma mansoni steroid hormone receptor ad4bp 0.0398 0.0694 0.1013
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0398 0.0694 0.1056
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.021 0.0264 0.0401
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0188 0.0212 0.0323
Loa Loa (eye worm) nuclear receptor nhr-7B 0.425 0.9518 1
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.0011 0.0017
Echinococcus multilocularis ecdysone induced protein 78C 0.0398 0.0694 0.1139
Schistosoma mansoni nuclear hormone receptor 0.0188 0.0212 0.0277
Brugia malayi hypothetical protein 0.021 0.0264 0.0055
Schistosoma mansoni nuclear hormone receptor 0.0398 0.0694 0.1013
Schistosoma mansoni nuclear receptor nhr-48 0.0188 0.0212 0.0277
Onchocerca volvulus Bile acid receptor homolog 0.0398 0.0694 0.0492
Schistosoma mansoni retinoid-x-receptor (RXR) 0.021 0.0264 0.0355
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0398 0.0694 0.1013
Loa Loa (eye worm) hypothetical protein 0.021 0.0264 0.0055
Echinococcus granulosus FTZ F1 alpha 0.0398 0.0694 0.1056
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0188 0.0212 0.0277
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0398 0.0694 0.1139
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0188 0.0212 0.0323
Schistosoma mansoni nuclear hormone receptor 0.0188 0.0212 0.0277
Brugia malayi photoreceptor-specific nuclear receptor 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0398 0.0694 0.0518
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0398 0.0694 0.0518
Echinococcus multilocularis thyroid hormone receptor alpha 0.0398 0.0694 0.1139
Echinococcus multilocularis nuclear receptor nhr 48 0.0188 0.0212 0.0348
Echinococcus granulosus nmda type glutamate receptor 0.0127 0.0073 0.0111
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0398 0.0694 0.0518
Onchocerca volvulus 0.0398 0.0694 0.0492
Brugia malayi hypothetical protein 0.021 0.0264 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0398 0.0694 0.0518
Echinococcus granulosus retinoic acid receptor rxr beta a 0.2963 0.6569 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0398 0.0694 0.0492
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0398 0.0694 0.1139
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0398 0.0694 0.1013
Echinococcus granulosus nuclear receptor nhr 48 0.0188 0.0212 0.0323
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0188 0.0212 0.0277
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0398 0.0694 0.0518
Loa Loa (eye worm) hypothetical protein 0.0398 0.0694 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0398 0.0694 0.0518
Loa Loa (eye worm) hypothetical protein 0.021 0.0264 0.0055
Schistosoma mansoni nuclear receptor 0.0188 0.0212 0.0277
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.021 0.0264 0.0433
Loa Loa (eye worm) hypothetical protein 0.021 0.0264 0.0055

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.45 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) = 7.45 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.

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