Detailed information for compound 28697

Basic information

Technical information
  • TDR Targets ID: 28697
  • Name: 1-(2,6-difluorobenzyl)-5-[3-(methoxymethyl)ph enyl]-6-methyl-3-[2-[methyl-[2-(2-pyridyl)eth yl]amino]ethyl]pyrimidine-2,4-quinone
  • MW: 534.597 | Formula: C30H32F2N4O3
  • H donors: 0 H acceptors: 3 LogP: 3.71 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCc1cccc(c1)c1c(=O)n(CCN(CCc2ccccn2)C)c(=O)n(c1C)Cc1c(F)cccc1F
  • InChi: 1S/C30H32F2N4O3/c1-21-28(23-9-6-8-22(18-23)20-39-3)29(37)35(17-16-34(2)15-13-24-10-4-5-14-33-24)30(38)36(21)19-25-26(31)11-7-12-27(25)32/h4-12,14,18H,13,15-17,19-20H2,1-3H3
  • InChiKey: JBHULFMIYCSOJN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2,6-difluorophenyl)methyl]-5-[3-(methoxymethyl)phenyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
  • 1-[(2,6-difluorophenyl)methyl]-5-[3-(methoxymethyl)phenyl]-6-methyl-3-[2-[methyl-[2-(2-pyridyl)ethyl]amino]ethyl]pyrimidine-2,4-dione
  • 1-[(2,6-difluorophenyl)methyl]-5-[3-(methoxymethyl)phenyl]-6-methyl-3-[2-(methyl-(2-pyridin-2-ylethyl)amino)ethyl]pyrimidine-2,4-dione

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
Schistosoma mansoni tyrosine kinase 0.033 0.0146 0.0146
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0726 1 1
Mycobacterium ulcerans adenosine deaminase 0.0538 0.5317 0.5
Plasmodium vivax adenosine deaminase, putative 0.0538 0.5317 0.5
Brugia malayi GnHR receptor homolog 0.0668 0.8564 0.8543
Leishmania major adenine aminohydrolase 0.0538 0.5317 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0.0954 0.082
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0538 0.5317 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0538 0.5317 0.5
Schistosoma mansoni adenosine deaminase 0.0538 0.5317 0.5317
Schistosoma mansoni tyrosine kinase 0.033 0.0146 0.0146
Echinococcus multilocularis adenosine deaminase 0.0538 0.5317 0.5248
Entamoeba histolytica adenosine deaminase, putative 0.0538 0.5317 0.5
Echinococcus multilocularis insulin receptor 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.0954 0.082
Schistosoma mansoni adenosine deaminase-related 0.0538 0.5317 0.5317
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0538 0.5317 0.5
Schistosoma mansoni tyrosine kinase 0.0726 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0538 0.5317 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0538 0.5317 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0726 1 1
Echinococcus granulosus adenosine deaminase 0.0538 0.5317 0.5248
Entamoeba histolytica adenosine deaminase, putative 0.0538 0.5317 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0.0954 0.082
Schistosoma mansoni tyrosine kinase 0.033 0.0146 0.0146
Schistosoma mansoni tyrosine kinase 0.0726 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.0538 0.5317 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0538 0.5317 0.5
Brugia malayi Protein kinase domain containing protein 0.0402 0.1923 0.1803
Loa Loa (eye worm) hypothetical protein 0.0363 0.0954 0.082
Treponema pallidum adenosine deaminase 0.0538 0.5317 0.5
Loa Loa (eye worm) hypothetical protein 0.0538 0.5317 0.5248
Plasmodium falciparum adenosine deaminase 0.0538 0.5317 0.5
Loa Loa (eye worm) hypothetical protein 0.0396 0.1777 0.1655
Brugia malayi Adenosine/AMP deaminase family protein 0.0538 0.5317 0.5248
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0726 1 1
Echinococcus granulosus insulin receptor 0.0726 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1500 nM Binding affinity evaluated by the ability to inhibit des-Gly10[125I-Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells ChEMBL. 14971906
Ki (binding) = 1500 nM Binding affinity evaluated by the ability to inhibit des-Gly10[125I-Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells ChEMBL. 14971906

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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