Detailed information for compound 314358

Basic information

Technical information
  • TDR Targets ID: 314358
  • Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluo rophenyl)methyl]-5-(2-fluorophenyl)-6-methylp yrimidine-2,4-dione
  • MW: 465.467 | Formula: C26H22F3N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](c1ccccc1)Cn1c(=O)c(c2ccccc2F)c(n(c1=O)Cc1c(F)cccc1F)C
  • InChi: 1S/C26H22F3N3O2/c1-16-24(18-10-5-6-11-20(18)27)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-21(28)12-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1
  • InChiKey: FSEVJYLGSSELNC-QHCPKHFHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2R)-2-amino-2-phenyl-ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-pyrimidine-2,4-dione
  • 3-[(2R)-2-azanyl-2-phenyl-ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-pyrimidine-2,4-dione
  • 3-[(2R)-2-amino-2-phenyl-ethyl]-1-(2,6-difluorobenzyl)-5-(2-fluorophenyl)-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
Echinococcus multilocularis lamin 0.0027 0.0141 0.0141
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0468 0.4622 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.041 0.404 0.404
Echinococcus multilocularis protein patched 0.041 0.404 0.404
Echinococcus multilocularis lamin dm0 0.0027 0.0141 0.0141
Loa Loa (eye worm) hypothetical protein 0.0997 1 1
Echinococcus multilocularis musashi 0.0027 0.0141 0.0141
Schistosoma mansoni niemann-pick C1 (NPC1) 0.041 0.404 0.3954
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0141 0.0141
Loa Loa (eye worm) hypothetical protein 0.0026 0.0136 0.0136
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0997 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0468 0.4622 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0468 0.4622 1
Echinococcus granulosus Protein patched homolog 1 0.041 0.404 0.404
Brugia malayi CHE-14 protein 0.041 0.404 0.4031
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0141 0.0141
Echinococcus granulosus sterol regulatory element binding protein 0.041 0.404 0.404
Brugia malayi intermediate filament protein 0.0027 0.0141 0.0127
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0014 0.0014
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.041 0.404 0.404
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0997 1 1
Onchocerca volvulus 0.0027 0.0141 0.5
Brugia malayi GnHR receptor homolog 0.0558 0.5543 0.5536
Onchocerca volvulus 0.0027 0.0141 0.5
Echinococcus multilocularis protein dispatched 1 0.041 0.404 0.404
Echinococcus multilocularis sterol regulatory element binding protein 0.041 0.404 0.404
Echinococcus multilocularis Niemann Pick C1 protein 0.041 0.404 0.404
Loa Loa (eye worm) hypothetical protein 0.0027 0.0141 0.0141
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0997 1 1
Echinococcus granulosus lamin dm0 0.0027 0.0141 0.0141
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0141 0.0127
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0468 0.4622 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0141 0.0141
Echinococcus granulosus lamin 0.0027 0.0141 0.0141
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0997 1 0.5
Schistosoma mansoni patched 1 0.041 0.404 0.3954
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0997 1 1
Loa Loa (eye worm) hypothetical protein 0.041 0.404 0.404
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0997 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0997 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0997 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.6 nM Binding affinity for Human gonadotropin-releasing hormone receptor ChEMBL. 15715483
Ki (binding) = 5.6 nM Binding affinity for Human gonadotropin-releasing hormone receptor ChEMBL. 15715483
Ki (binding) = 6 nM Binding affinity at human GnRH receptor ChEMBL. 18419112

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.