Detailed information for compound 17507

Basic information

Technical information
  • TDR Targets ID: 17507
  • Name: 6-(3-tert-butylphenyl)sulfanyl-1-(2-hydroxyet hoxymethyl)-5-methylpyrimidine-2,4-dione
  • MW: 364.459 | Formula: C18H24N2O4S
  • H donors: 2 H acceptors: 3 LogP: 2.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)C(C)(C)C)C
  • InChi: 1S/C18H24N2O4S/c1-12-15(22)19-17(23)20(11-24-9-8-21)16(12)25-14-7-5-6-13(10-14)18(2,3)4/h5-7,10,21H,8-9,11H2,1-4H3,(H,19,22,23)
  • InChiKey: GJKWWQXIQBJBCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(3-tert-butylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methyl-pyrimidine-2,4-dione
  • 6-[(3-tert-butylphenyl)thio]-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
  • 6-[(3-tert-butylphenyl)thio]-1-(2-hydroxyethoxymethyl)-5-methyl-pyrimidine-2,4-quinone
  • 137897-66-6
  • 6-((3-tert-Butylphenyl)thio)-1-((2-hydroxyethoxy)methyl)thymine
  • 3'-t-BuHEPT
  • 6-[(3-tert-Butylphenyl)thio]-1-[(2-hydroxyethoxy)methyl]thymine
  • AIDS-003704
  • AIDS003704

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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 cAMP specific 3'5' cyclic phosphodiesterase 0.0496 0.1684 0.1684
Echinococcus multilocularis Niemann Pick C1 protein 0.1071 0.3957 0.3957
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1221 0.4547 1
Plasmodium falciparum phosphodiesterase delta, putative 0.0069 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.0069 0 0.5
Schistosoma mansoni hypothetical protein 0.01 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.1071 0.3957 0.3957
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2603 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2603 1 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0496 0.1684 0.1684
Echinococcus granulosus Niemann Pick C1 protein 0.1071 0.3957 0.3957
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2603 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0496 0.1684 0.1684
Echinococcus granulosus sterol regulatory element binding protein 0.1071 0.3957 0.3957
Schistosoma mansoni patched 1 0.1071 0.3957 0.3957
Echinococcus multilocularis protein patched 0.1071 0.3957 0.3957
Trypanosoma brucei RNA helicase, putative 0.01 0.0124 0.0124
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0564 0.1955 0.1955
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0069 0 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1221 0.4547 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0564 0.1955 0.1955
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2603 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0496 0.1684 0.1684
Echinococcus granulosus Protein patched homolog 1 0.1071 0.3957 0.3957
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0564 0.1955 0.43
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0069 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0069 0 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.1071 0.3957 0.3957
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0564 0.1955 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2603 1 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0069 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0564 0.1955 0.1955
Trichomonas vaginalis conserved hypothetical protein 0.1071 0.3957 0.8703
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0564 0.1955 0.1955
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1221 0.4547 1
Loa Loa (eye worm) hypothetical protein 0.0564 0.1955 0.1955
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0069 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2603 1 1
Echinococcus multilocularis protein dispatched 1 0.1071 0.3957 0.3957
Plasmodium vivax phosphodiesterase gamma, putative 0.0069 0 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1071 0.3957 0.3957
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1071 0.3957 0.3957
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0564 0.1955 0.1955
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0069 0 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2603 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1221 0.4547 1
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0069 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2603 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2603 1 1
Brugia malayi CHE-14 protein 0.1071 0.3957 0.3957

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 75 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1732552
CC50 (functional) = 75 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1732552
EC50 (functional) = 12 uM Concentration required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1. ChEMBL. 1732552
EC50 (binding) = 12 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
EC50 (binding) = 12 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
Log 1/C (functional) = 4.92 Tested for 50% protection of MT-4 cells from HIV infection ChEMBL. No reference
Selectivity index (functional) = 6.3 Ratio of EC50/CC50 ChEMBL. 1732552

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.

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