Detailed information for compound 1455387

Basic information

Technical information
  • TDR Targets ID: 1455387
  • Name: [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-ca rboxylate
  • MW: 267.279 | Formula: C16H13NO3
  • H donors: 0 H acceptors: 3 LogP: 2.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)/C=C\c1ccc(cc1)OC(=O)c1cccnc1
  • InChi: 1S/C16H13NO3/c1-12(18)4-5-13-6-8-15(9-7-13)20-16(19)14-3-2-10-17-11-14/h2-11H,1H3/b5-4-
  • InChiKey: FEHZDCYLIHLYNG-PLNGDYQASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-pyridinecarboxylic acid [4-[(Z)-3-oxobut-1-enyl]phenyl] ester
  • nicotinic acid [4-[(Z)-3-ketobut-1-enyl]phenyl] ester
  • 4-(3-oxo-1-buten-1-yl)phenyl nicotinate
  • MLS001163603
  • SMR000497427
  • ZINC04872711

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0879 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.3291 0.2896
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3291 0.3347
Leishmania major hypothetical protein, conserved 0.003 0.0879 0.5
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.019 0.9208 0.9208
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0879 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3291 0.2896
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3291 0.3291
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0879 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0879 0.5
Brugia malayi Protein kinase domain containing protein 0.019 0.9208 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0879 0.5
Brugia malayi hypothetical protein 0.003 0.0879 0.0635
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3291 0.3291
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0191 0.9275 0.9275
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0879 0.5
Loa Loa (eye worm) TKL/LRRK protein kinase 0.019 0.9208 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3291 0.2896
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3291 0.3291
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0879 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3291 0.3291
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3291 0.3291
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3291 0.3291
Brugia malayi RNA binding protein 0.0076 0.3291 0.3347
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.3291 0.3291
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi TAR-binding protein 0.0076 0.3291 0.3347

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.082 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.3115 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.3778 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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