Detailed information for compound 1415269

Basic information

Technical information
  • TDR Targets ID: 1415269
  • Name: 2-acetamido-3-(4-nitrophenyl)prop-2-enoic aci d
  • MW: 250.207 | Formula: C11H10N2O5
  • H donors: 2 H acceptors: 5 LogP: 1.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N/C(=C/c1ccc(cc1)[N+](=O)[O-])/C(=O)O
  • InChi: 1S/C11H10N2O5/c1-7(14)12-10(11(15)16)6-8-2-4-9(5-3-8)13(17)18/h2-6H,1H3,(H,12,14)(H,15,16)/b10-6+
  • InChiKey: WXJKFHSOMYAKSR-UXBLZVDNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-2-acetamido-3-(4-nitrophenyl)prop-2-enoic acid
  • 2-acetamido-3-(4-nitrophenyl)acrylic acid
  • (E)-2-acetamido-3-(4-nitrophenyl)acrylic acid
  • 2-(acetylamino)-3-(4-nitrophenyl)acrylic acid
  • MLS000689976
  • SMR000298691

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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
Echinococcus multilocularis carboxylesterase 5A 0.0162 0.866 0.866
Echinococcus granulosus muscleblind protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus acetylcholinesterase 0.0162 0.866 0.866
Echinococcus granulosus carboxylesterase 5A 0.0162 0.866 0.866
Brugia malayi Animal haem peroxidase family protein 0.0052 0.059 0.059
Onchocerca volvulus Peroxidasin homolog 0.0052 0.059 0.5
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni peroxidasin 0.0052 0.059 0.0682
Brugia malayi Animal haem peroxidase family protein 0.0052 0.059 0.059
Echinococcus multilocularis acetylcholinesterase 0.0162 0.866 0.866
Loa Loa (eye worm) hypothetical protein 0.0162 0.866 0.8575
Echinococcus granulosus peroxidasin 0.0052 0.059 0.059
Schistosoma mansoni peroxidasin 0.0052 0.059 0.0682
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0162 0.866 0.8575
Onchocerca volvulus Peroxidase homolog 0.0052 0.059 0.5
Brugia malayi Carboxylesterase family protein 0.0162 0.866 0.866
Loa Loa (eye worm) hypothetical protein 0.0162 0.866 0.8575
Brugia malayi Animal haem peroxidase family protein 0.0052 0.059 0.059
Onchocerca volvulus Dual oxidase homolog 0.0052 0.059 0.5
Onchocerca volvulus Peroxidasin homolog 0.0052 0.059 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Brugia malayi Carboxylesterase family protein 0.0162 0.866 0.866
Brugia malayi Peroxidasin 0.0052 0.059 0.059
Echinococcus multilocularis peroxidasin 0.0052 0.059 0.059
Brugia malayi Animal haem peroxidase family protein 0.0052 0.059 0.059
Loa Loa (eye worm) acetylcholinesterase 1 0.0162 0.866 0.8575
Onchocerca volvulus Peroxidase homolog 0.0052 0.059 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0162 0.866 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0052 0.059 0.5
Brugia malayi hypothetical protein 0.0052 0.059 0.059
Echinococcus multilocularis acetylcholinesterase 0.0162 0.866 0.866
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi Blistered cuticle protein 3 0.0052 0.059 0.059
Echinococcus multilocularis muscleblind protein 0.018 1 1
Onchocerca volvulus 0.0052 0.059 0.5
Brugia malayi Animal haem peroxidase family protein 0.0052 0.059 0.059
Echinococcus granulosus acetylcholinesterase 0.0162 0.866 0.866
Onchocerca volvulus Chorion peroxidase homolog 0.0052 0.059 0.5
Onchocerca volvulus 0.0052 0.059 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.058 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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