Detailed information for compound 1412527

Basic information

Technical information
  • TDR Targets ID: 1412527
  • Name: 5-[1-(2-phenylethylamino)propylidene]-1,3-dia zinane-2,4,6-trione
  • MW: 287.314 | Formula: C15H17N3O3
  • H donors: 3 H acceptors: 3 LogP: 2.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=C1C(=O)NC(=O)NC1=O)NCCc1ccccc1
  • InChi: 1S/C15H17N3O3/c1-2-11(12-13(19)17-15(21)18-14(12)20)16-9-8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3,(H2,17,18,19,20,21)
  • InChiKey: PUMXDKQRJGQKLF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[1-(2-phenylethylamino)propylidene]hexahydropyrimidine-2,4,6-trione
  • 5-[1-(2-phenylethylamino)propylidene]barbituric acid
  • SMR000437842
  • MLS000333718
  • 5-(1-Phenethylamino-propylidene)-pyrimidine-2,4,6-trione
  • STOCK4S-01457

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens trace amine associated receptor 1 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 %
Echinococcus multilocularis sex peptide receptor trace amine associated receptor 1 339 aa 281 aa 17.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TAR-binding protein 0.0063 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Loa Loa (eye worm) RNA binding protein 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.8679 0.8679
Brugia malayi TAR-binding protein 0.0063 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Echinococcus multilocularis tar DNA binding protein 0.0063 1 0.5
Echinococcus granulosus tar DNA binding protein 0.0063 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8679 0.8679
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8679 0.8679
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8679 0.8679
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 9.889 uM PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) ChEMBL. No reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
IC50 (functional) = 28.615 uM PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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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