Detailed information for compound 1536069

Basic information

Technical information
  • TDR Targets ID: 1536069
  • Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-cyan obenzoate
  • MW: 284.267 | Formula: C15H12N2O4
  • H donors: 1 H acceptors: 3 LogP: 1.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C(=O)OCC(=O)NCc1ccco1
  • InChi: 1S/C15H12N2O4/c16-8-11-3-1-4-12(7-11)15(19)21-10-14(18)17-9-13-5-2-6-20-13/h1-7H,9-10H2,(H,17,18)
  • InChiKey: RSMYZXMLARRTLR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(2-furylmethylamino)-2-oxo-ethyl] 3-cyanobenzoate
  • 3-cyanobenzoic acid [2-(2-furylmethylamino)-2-oxoethyl] ester
  • 3-cyanobenzoic acid [2-(2-furylmethylamino)-2-keto-ethyl] ester
  • [2-(furan-2-ylmethylamino)-2-oxo-ethyl] 3-cyanobenzoate
  • ZINC03509192

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) carboxylesterase 0.0135 1 1
Echinococcus granulosus acetylcholinesterase 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2038 0.2038
Echinococcus multilocularis carboxylesterase 5A 0.0135 1 1
Plasmodium falciparum choline kinase 0.0044 0.0252 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 1 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0044 0.0252 0.0252
Plasmodium vivax choline kinase, putative 0.0044 0.0252 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0135 1 1
Brugia malayi Carboxylesterase family protein 0.0135 1 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0044 0.0252 0.0252
Echinococcus granulosus carboxylesterase 5A 0.0135 1 1
Echinococcus multilocularis acetylcholinesterase 0.0135 1 1
Echinococcus multilocularis acetylcholinesterase 0.0135 1 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0044 0.0252 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2038 0.2038
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2038 0.2038
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2038 0.2038
Echinococcus granulosus acetylcholinesterase 0.0135 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 29.0929 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) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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