Detailed information for compound 17361

Basic information

Technical information
  • TDR Targets ID: 17361
  • Name: 5-ethyl-1-(2-hydroxyethoxymethyl)-6-phenylsul fanylpyrimidine-2,4-dione
  • MW: 322.379 | Formula: C15H18N2O4S
  • H donors: 2 H acceptors: 3 LogP: 1.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(=O)[nH]c(=O)n(c1Sc1ccccc1)COCCO
  • InChi: 1S/C15H18N2O4S/c1-2-12-13(19)16-15(20)17(10-21-9-8-18)14(12)22-11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3,(H,16,19,20)
  • InChiKey: KVWORNUPJJABFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-ethyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-pyrimidine-2,4-dione
  • 5-ethyl-1-(2-hydroxyethoxymethyl)-6-(phenylthio)pyrimidine-2,4-dione
  • 5-ethyl-1-(2-hydroxyethoxymethyl)-6-(phenylthio)pyrimidine-2,4-quinone
  • 132774-44-8
  • 5-Ethyl-1-((2-hydroxyethoxy)methyl)-6-(phenylthio)uracil
  • AIDS-002586
  • AIDS002586
  • E-HEPU
  • 5-Ethyl-1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)uracil

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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related 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
Trypanosoma brucei 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
Loa Loa (eye worm) hypothetical protein 0.0162 0.5743 0.5
Echinococcus multilocularis acetylcholinesterase 0.0162 0.5743 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0162 0.5743 0.5743
Echinococcus granulosus acetylcholinesterase 0.0162 0.5743 0.5
Brugia malayi Carboxylesterase family protein 0.0162 0.5743 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0162 0.5743 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.5743 0.5
Loa Loa (eye worm) carboxylesterase 0.0162 0.5743 0.5
Echinococcus granulosus acetylcholinesterase 0.0162 0.5743 0.5
Echinococcus multilocularis acetylcholinesterase 0.0162 0.5743 0.5
Echinococcus granulosus carboxylesterase 5A 0.0162 0.5743 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0162 0.5743 0.5
Brugia malayi Carboxylesterase family protein 0.0162 0.5743 0.5
Trypanosoma brucei RNA helicase, putative 0.01 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 108 uM Concentration of compound required to reduce the viability of mock-infected PBL(peripheral blood lymphocytes) cells. by 50% ChEMBL. 1732552
CC50 (functional) = 400 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1732552
CC50 (functional) = 400 uM Concentration of compound required to reduce the viability of mock-infected HIV-2(LAV-2ROD)/MT-4 cells by 50% ChEMBL. 1732552
CC50 (functional) = 400 uM Concentration of compound required to reduce the viability of mock infected MT-4 cells against HIV-1 by 50% ChEMBL. 2016729
CC50 (functional) = 400 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1732552
CC50 (functional) = 400 uM Concentration of compound required to reduce the viability of mock infected MT-4 cells against HIV-1 by 50% ChEMBL. 2016729
EC50 (binding) = 0.11 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
EC50 (binding) = 0.11 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
EC50 (functional) = 0.12 uM Concentration required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1. ChEMBL. 1732552
EC50 (functional) = 0.12 uM Concentration of compound required to achieve 50% protection of MT-4 cells against HIV-1 virus induced cytopathic effect ChEMBL. 2016729
EC50 (binding) = 0.12 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
EC50 (binding) = 0.12 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
EC50 (functional) = 0.12 uM Concentration of compound required to achieve 50% protection of MT-4 cells against HIV-1 virus induced cytopathic effect ChEMBL. 2016729
EC50 (functional) = 0.19 uM Concentration of the compound required inhibit HIV-1(HTLV-IIIb strain)replication in PBL(peripheral blood lymphocytes) cells. ChEMBL. 1732552
EC50 (functional) > 400 uM Concentration of the compound required inhibit HIV-2(LAV-2ROD)replication in MT-4 cells. ChEMBL. 1732552
Log 1/C (functional) = 6.92 Tested for 50% protection of MT-4 cells from HIV infection ChEMBL. No reference
Log 1/C (functional) = 6.96 Tested for 50% protection of MT-4 cells from HIV infection ChEMBL. No reference
Ratio (functional) = 3300 CC50/EC50 ratio of the compound expressed as selectivity index(SI) ChEMBL. 2016729
Selectivity index (functional) = 3330 Ratio of EC50/CC50 ChEMBL. 1732552

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 2016729

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

3 literature references were collected for this gene.

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