Detailed information for compound 1671719

Basic information

Technical information
  • TDR Targets ID: 1671719
  • Name: N-(4-nitrophenyl)prop-2-enamide
  • MW: 192.171 | Formula: C9H8N2O3
  • H donors: 1 H acceptors: 3 LogP: 1.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=O)Nc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C9H8N2O3/c1-2-9(12)10-7-3-5-8(6-4-7)11(13)14/h2-6H,1H2,(H,10,12)
  • InChiKey: DFKKBOJXPCXEGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-Nitrophenyl)acrylamide
  • 7766-38-3
  • EINECS 231-861-2
  • 2-Propenamide, N-(4-nitrophenyl)-
  • AI3-61974

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transglutaminase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis Hypothetical protein 0.0043 0.4257 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.4257 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 1 1
Trichomonas vaginalis peptide N-glycanase, putative 0.0043 0.4257 0.5
Giardia lamblia Transglutaminase/protease, putative 0.0043 0.4257 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0043 0.4257 0.5
Brugia malayi Thioredoxin family protein 0.0043 0.4257 0.4257
Mycobacterium ulcerans hypothetical protein 0.0043 0.4257 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0043 0.4257 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.4257 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.4257 0.5
Mycobacterium tuberculosis Long conserved protein 0.0043 0.4257 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.4257 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0043 0.4257 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 1 1
Giardia lamblia Hypothetical protein 0.0043 0.4257 0.5
Onchocerca volvulus 0.0043 0.4257 0.5
Mycobacterium ulcerans transglutaminase family protein 0.0043 0.4257 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.4257 0.5
Echinococcus multilocularis Transglutaminase 0.0043 0.4257 0.5
Echinococcus granulosus Transglutaminase 0.0043 0.4257 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.67 uM Inhibition of human recombinant TG2 by fluorescent transamidation assay ChEMBL. 22224594
Inhibition (binding) < 15 % Inhibition of West Nile virus NS2B-NS3 protease at 50 uM ChEMBL. 25148591
Inhibition (binding) < 15 % Inhibition of Dengue virus serotype 2 NS2B-NS3 protease at 50 uM ChEMBL. 25148591
Inhibition (binding) < 15 % Inhibition of Bovine thrombin using Boc-Val-Pro-Arg-AMC as substrate compound preincubated at 25 uM for 15 mins by fluorescence assay ChEMBL. 25148591
Inhibition (binding) < 15 % Inhibition of human MetAP at 25 uM after 20 mins by HPLC analysis ChEMBL. 25148591
Ratio (binding) = 453 Irreversible inhibition of human recombinant TG2 assessed as ratio of Kinact to Ki ChEMBL. 22224594

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

2 literature references were collected for this gene.

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