Detailed information for compound 261071

Basic information

Technical information
  • TDR Targets ID: 261071
  • Name: N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4 -fluorophenyl)methylsulfanyl]-5-[(2-morpholin -4-ylpyrimidin-5-yl)methyl]-4-oxopyrimidin-1- yl]-N-methylacetamide
  • MW: 685.21 | Formula: C36H34ClFN6O3S
  • H donors: 0 H acceptors: 4 LogP: 5.57 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)CSc1nc(=O)c(cn1CC(=O)N(Cc1ccc(cc1)c1ccc(cc1)Cl)C)Cc1cnc(nc1)N1CCOCC1
  • InChi: 1S/C36H34ClFN6O3S/c1-42(21-25-2-6-28(7-3-25)29-8-10-31(37)11-9-29)33(45)23-44-22-30(18-27-19-39-35(40-20-27)43-14-16-47-17-15-43)34(46)41-36(44)48-24-26-4-12-32(38)13-5-26/h2-13,19-20,22H,14-18,21,23-24H2,1H3
  • InChiKey: RKXWGKOWQXHRDX-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-morpholinopyrimidin-5-yl)methyl]-4-oxo-pyrimidin-1-yl]-N-methyl-acetamide
  • N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylthio]-5-[(2-morpholino-5-pyrimidinyl)methyl]-4-oxo-1-pyrimidinyl]-N-methylacetamide
  • N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-oxo-pyrimidin-1-yl]-N-methyl-ethanamide
  • N-[4-(4-chlorophenyl)benzyl]-2-[2-[(4-fluorobenzyl)thio]-4-keto-5-[(2-morpholinopyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methyl-acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase A2, group VII (platelet-activating factor acetylhydrolase, plasma) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma congolense phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma brucei gambiense phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma cruzi phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein Get druggable targets OG5_129351 All targets in OG5_129351
Loa Loa (eye worm) platelet-activating factor acetylhydrolase Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania braziliensis phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania major phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma brucei phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania mexicana phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma cruzi phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania infantum phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351

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
Trypanosoma cruzi aldo/keto reductase, putative 0.0156 0.3121 0.3121
Loa Loa (eye worm) oxidoreductase 0.0156 0.3121 0.3121
Mycobacterium leprae Conserved hypothetical protein 0.0111 0.1848 0.5922
Onchocerca volvulus 0.0156 0.3121 0.3121
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Leishmania major aldo-keto reductase-like protein 0.0156 0.3121 0.3121
Toxoplasma gondii aldose reductase, putative 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase 0.0156 0.3121 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0156 0.3121 0.3121
Echinococcus multilocularis aldo keto reductase 0.0156 0.3121 1
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0184 0.3897 0.3897
Loa Loa (eye worm) oxidoreductase 0.0156 0.3121 0.3121
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Trypanosoma cruzi aldo-keto reductase 0.0156 0.3121 0.3121
Trypanosoma brucei aldo-keto reductase, putative 0.0156 0.3121 0.3121
Echinococcus granulosus aldo keto reductase 0.0156 0.3121 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Mycobacterium ulcerans oxidoreductase 0.0156 0.3121 1
Onchocerca volvulus 0.0402 1 1
Schistosoma mansoni aldo-keto reductase 0.0156 0.3121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0402 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Onchocerca volvulus 0.0156 0.3121 0.3121
Echinococcus granulosus aldo keto reductase 0.0156 0.3121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Entamoeba histolytica aldose reductase, putative 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Echinococcus granulosus aldo keto reductase 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Entamoeba histolytica aldose reductase, putative 0.0156 0.3121 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Onchocerca volvulus 0.0156 0.3121 0.3121
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0045 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Trypanosoma cruzi phospholipase A1, putative 0.0402 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase 0.0156 0.3121 1
Giardia lamblia Aldose reductase 0.0156 0.3121 0.5
Leishmania major prostaglandin f synthase, putative 0.0156 0.3121 0.3121
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0156 0.3121 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Loa Loa (eye worm) oxidoreductase 0.0156 0.3121 0.3121
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0156 0.3121 0.3121
Plasmodium falciparum aldo-keto reductase, putative 0.0045 0 0.5
Trypanosoma brucei prostaglandin f synthase 0.0156 0.3121 0.3121
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Onchocerca volvulus 0.0156 0.3121 0.3121
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Giardia lamblia Aldose reductase 0.0156 0.3121 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.3121 0.3121
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0184 0.3897 0.3897
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0156 0.3121 0.3121
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Onchocerca volvulus 0.0156 0.3121 0.3121
Schistosoma mansoni pol-related 0.0156 0.3121 1
Echinococcus multilocularis aldehyde reductase 0.0111 0.1848 0.5922
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0156 0.3121 1
Plasmodium vivax aldehyde reductase, putative 0.0045 0 0.5
Leishmania major phospholipase A1, putative 0.0402 1 1
Trypanosoma cruzi phospholipase A1, putative 0.0402 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0156 0.3121 0.3121
Onchocerca volvulus 0.0402 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Echinococcus granulosus aldehyde reductase 0.0111 0.1848 0.5922
Trichomonas vaginalis aldo/keto reductase, putative 0.0156 0.3121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Onchocerca volvulus 0.0402 1 1
Schistosoma mansoni aldo-keto reductase 0.0156 0.3121 1
Echinococcus granulosus hypothetical protein 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase 0.0156 0.3121 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0156 0.3121 1
Trypanosoma brucei phospholipase A1, putative 0.0402 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Onchocerca volvulus 0.0156 0.3121 0.3121
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0156 0.3121 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0156 0.3121 0.3121
Plasmodium falciparum aldehyde reductase, putative 0.0045 0 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0156 0.3121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Entamoeba histolytica aldose reductase, putative 0.0156 0.3121 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0156 0.3121 0.3121
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0156 0.3121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0156 0.3121 1
Loa Loa (eye worm) oxidoreductase 0.0156 0.3121 0.3121
Trichomonas vaginalis aldo-keto reductase, putative 0.0156 0.3121 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0156 0.3121 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0156 0.3121 1
Loa Loa (eye worm) oxidoreductase 0.0156 0.3121 0.3121

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2). ChEMBL. 11738571
IC50 (binding) = 1 nM Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2). ChEMBL. 11738571
Inhibition (binding) = 48 % Inhibition of non-specific binding effects in human plasma at a concentration of 10 nM ChEMBL. 11738571
Inhibition (binding) = 48 % Inhibition of non-specific binding effects in Watanabe hereditable hyperlipidaemic rabbit (WHHL rabbit) plasma at a concentration of 100 nM ChEMBL. 11738571
Inhibition (binding) = 48 % Inhibition of non-specific binding effects in human plasma at a concentration of 10 nM ChEMBL. 11738571
Inhibition (binding) = 48 % Inhibition of non-specific binding effects in Watanabe hereditable hyperlipidaemic rabbit (WHHL rabbit) plasma at a concentration of 100 nM ChEMBL. 11738571

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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