Detailed information for compound 311937

Basic information

Technical information
  • TDR Targets ID: 311937
  • Name: 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophe nyl)-1-[(2-methoxyphenyl)methyl]-6-methylpyri midine-2,4-dione
  • MW: 459.512 | Formula: C27H26FN3O3
  • H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1Cn1c(C)c(c2ccccc2F)c(=O)n(c1=O)C[C@@H](c1ccccc1)N
  • InChi: 1S/C27H26FN3O3/c1-18-25(21-13-7-8-14-22(21)28)26(32)31(17-23(29)19-10-4-3-5-11-19)27(33)30(18)16-20-12-6-9-15-24(20)34-2/h3-15,23H,16-17,29H2,1-2H3/t23-/m0/s1
  • InChiKey: LUSVRJUVWGOGKU-QHCPKHFHSA-N  

Network

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Synonyms

  • 3-[(2R)-2-amino-2-phenyl-ethyl]-5-(2-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-6-methyl-pyrimidine-2,4-dione
  • 3-[(2R)-2-azanyl-2-phenyl-ethyl]-5-(2-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-6-methyl-pyrimidine-2,4-dione
  • 3-[(2R)-2-amino-2-phenyl-ethyl]-5-(2-fluorophenyl)-6-methyl-1-o-anisyl-pyrimidine-2,4-quinone
  • 3-[(2R)-2-amino-2-phenyl-ethyl]-5-(2-fluorophenyl)-1-(2-methoxybenzyl)-6-methyl-pyrimidine-2,4-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719

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
Onchocerca volvulus 0.0268 0.3888 1
Schistosoma mansoni hypothetical protein 0.0087 0.0063 0.0162
Loa Loa (eye worm) animal heme peroxidase 0.0268 0.3888 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Brugia malayi Animal haem peroxidase family protein 0.0268 0.3888 0.3849
Schistosoma mansoni laminin gamma-3 chain 0.0087 0.0063 0.0162
Schistosoma mansoni septate junction protein 0.0087 0.0063 0.0162
Onchocerca volvulus Peroxidasin homolog 0.0268 0.3888 1
Brugia malayi Blistered cuticle protein 3 0.0268 0.3888 0.3849
Schistosoma mansoni cell polarity protein 0.0087 0.0063 0.0162
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Brugia malayi Animal haem peroxidase family protein 0.0268 0.3888 0.3849
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Onchocerca volvulus Chorion peroxidase homolog 0.0268 0.3888 1
Schistosoma mansoni hypothetical protein 0.0087 0.0063 0.0162
Schistosoma mansoni peroxidasin 0.0268 0.3888 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.012 0.0759 0.1819
Schistosoma mansoni notch 0.0087 0.0063 0.0162
Schistosoma mansoni notch 0.0087 0.0063 0.0162
Echinococcus granulosus peroxidasin 0.0268 0.3888 1
Schistosoma mansoni hypothetical protein 0.0087 0.0063 0.0162
Schistosoma mansoni notch 0.0087 0.0063 0.0162
Schistosoma mansoni notch 0.0087 0.0063 0.0162
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Onchocerca volvulus Peroxidasin homolog 0.0268 0.3888 1
Onchocerca volvulus Dual oxidase homolog 0.0268 0.3888 1
Brugia malayi Animal haem peroxidase family protein 0.0268 0.3888 0.3849
Loa Loa (eye worm) animal heme peroxidase 0.0268 0.3888 1
Schistosoma mansoni lipoxygenase 0.012 0.0759 0.1951
Brugia malayi Animal haem peroxidase family protein 0.0268 0.3888 0.3849
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Onchocerca volvulus 0.0268 0.3888 1
Brugia malayi Animal haem peroxidase family protein 0.0268 0.3888 0.3849
Brugia malayi hypothetical protein 0.0268 0.3888 0.3849
Brugia malayi Peroxidasin 0.0268 0.3888 0.3849
Schistosoma mansoni notch 0.0087 0.0063 0.0162
Onchocerca volvulus Peroxidase homolog 0.0268 0.3888 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Schistosoma mansoni hypothetical protein 0.0087 0.0063 0.0162
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Schistosoma mansoni hypothetical protein 0.0087 0.0063 0.0162
Schistosoma mansoni peroxidasin 0.0268 0.3888 1
Toxoplasma gondii EGF family domain-containing protein 0.0087 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Schistosoma mansoni hypothetical protein 0.0087 0.0063 0.0162
Loa Loa (eye worm) blistered cuticle protein 3 0.0268 0.3888 1
Schistosoma mansoni slit 0.0087 0.0063 0.0162
Giardia lamblia High cysteine protein 0.0087 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Loa Loa (eye worm) animal heme peroxidase 0.0268 0.3888 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0087 0.0063 0.0162
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Onchocerca volvulus Peroxidase homolog 0.0268 0.3888 1
Loa Loa (eye worm) animal heme peroxidase 0.0268 0.3888 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.3888 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.012 0.0759 0.1819
Onchocerca volvulus 0.0268 0.3888 1
Echinococcus multilocularis peroxidasin 0.0268 0.3888 1
Schistosoma mansoni notch 0.0087 0.0063 0.0162
Schistosoma mansoni hypothetical protein 0.0087 0.0063 0.0162

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 100 nM Binding affinity for Human gonadotropin-releasing hormone receptor ChEMBL. 15715483
Ki (binding) = 100 nM Binding affinity for Human gonadotropin-releasing hormone receptor ChEMBL. 15715483

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

1 literature reference was collected for this gene.

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