Detailed information for compound 345238

Basic information

Technical information
  • TDR Targets ID: 345238
  • Name: 6-[(4-fluorophenyl)methyl]-5-methyl-2-[(4-nit rophenyl)methylsulfanyl]-1H-pyrimidin-4-one
  • MW: 385.412 | Formula: C19H16FN3O3S
  • H donors: 1 H acceptors: 5 LogP: 4.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Cc1nc(SCc2ccc(cc2)[N+](=O)[O-])nc(c1C)O
  • InChi: 1S/C19H16FN3O3S/c1-12-17(10-13-2-6-15(20)7-3-13)21-19(22-18(12)24)27-11-14-4-8-16(9-5-14)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24)
  • InChiKey: OWBTYWVBMMDNIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[(4-fluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylthio]-1H-pyrimidin-4-one
  • 6-(4-fluorobenzyl)-5-methyl-2-[(4-nitrobenzyl)thio]-1H-pyrimidin-4-one
  • 4(3H)-Pyrimidinone, 2-[[(4-nitrophenyl)methyl]thio]-6-[(4-fluorophenyl)methyl]-5-methyl-
  • AIDS-345969
  • AIDS345969

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus nuclear factor of activated T cells 5 0.0077 0.0538 0.0538
Echinococcus granulosus Ankyrin 0.0015 0.0001 0.0001
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0294 0.2426 0.2426
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0294 0.2426 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0294 0.2426 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1167 1 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0294 0.2426 0.5
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0294 0.2426 0.2426
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1167 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1167 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1167 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1167 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1167 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1167 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0294 0.2426 0.2426
Leishmania major farnesyl pyrophosphate synthase 0.1167 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.1167 1 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0294 0.2426 0.2426
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0294 0.2426 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1167 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0294 0.2426 0.2426
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0294 0.2426 0.2426
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1167 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.1167 1 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1167 1 0.5
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0294 0.2426 0.2426
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0001 0.0001
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1167 1 0.5
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0294 0.2426 0.2426
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0294 0.2426 0.2425
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0294 0.2426 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1167 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0294 0.2426 0.2425
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0294 0.2426 0.2426
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0077 0.0538 0.0538
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0294 0.2426 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1167 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0294 0.2426 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0294 0.2426 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1167 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1167 1 1
Schistosoma mansoni trans-prenyltransferase 0.0294 0.2426 0.2426
Schistosoma mansoni glutathione synthetase 0.0294 0.2426 0.2426
Echinococcus multilocularis Ankyrin 0.0015 0.0001 0.0001

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 65 uM Cytotoxicity against MT4 cells by MTT method ChEMBL. 16335924
CC50 (functional) > 65 uM Cytotoxicity against MT4 cells by MTT method ChEMBL. 16335924
EC50 (functional) > 65 uM Antiviral activity against wild type HIV1 NL4-3 infected MT4 cells by MTT method ChEMBL. 16335924
EC50 (functional) > 65 uM Antiviral activity against HIV1 IRLL98 mutant strain infected MT4 cells by MTT method ChEMBL. 16335924
EC50 (functional) > 65 uM Antiviral activity against HIV1 K103N mutant strain infected MT4 cells by MTT method ChEMBL. 16335924
EC50 (functional) > 65 uM Antiviral activity against HIV1 Y188L mutant strain infected MT4 cells by MTT method ChEMBL. 16335924
ID50 (binding) Inhibition of wild type HIV1 reverse transcriptase by [3H]-dTTP poly(rA)/oligo(dT) incorporation at 400 uM ChEMBL. 16335924
ID50 (binding) Inhibition of Y181I mutant HIV1 reverse transcriptase by [3H]-dTTP poly(rA)/oligo(dT) incorporation at 400 uM ChEMBL. 16335924
ID50 (binding) Inhibition of K103N mutant HIV1 reverse transcriptase by [3H]-dTTP poly(rA)/oligo(dT) incorporation at 400 uM ChEMBL. 16335924
ID50 (binding) 0 Inhibition of wild type HIV1 reverse transcriptase by [3H]-dTTP poly(rA)/oligo(dT) incorporation at 400 uM ChEMBL. 16335924
ID50 (binding) 0 Inhibition of K103N mutant HIV1 reverse transcriptase by [3H]-dTTP poly(rA)/oligo(dT) incorporation at 400 uM ChEMBL. 16335924
ID50 (binding) 0 Inhibition of Y181I mutant HIV1 reverse transcriptase by [3H]-dTTP poly(rA)/oligo(dT) incorporation at 400 uM ChEMBL. 16335924

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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