Detailed information for compound 17700

Basic information

Technical information
  • TDR Targets ID: 17700
  • Name: 6-(3,5-dimethylphenyl)sulfanyl-1-(2-hydroxyet hoxymethyl)-5-methyl-2-sulfanylidenepyrimidin -4-one
  • MW: 352.472 | Formula: C16H20N2O3S2
  • H donors: 2 H acceptors: 2 LogP: 2.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCn1c(Sc2cc(C)cc(c2)C)c(C)c(=O)[nH]c1=S
  • InChi: 1S/C16H20N2O3S2/c1-10-6-11(2)8-13(7-10)23-15-12(3)14(20)17-16(22)18(15)9-21-5-4-19/h6-8,19H,4-5,9H2,1-3H3,(H,17,20,22)
  • InChiKey: ONCRUJZZJRECMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(3,5-dimethylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methyl-2-thioxo-pyrimidin-4-one
  • 6-[(3,5-dimethylphenyl)thio]-1-(2-hydroxyethoxymethyl)-5-methyl-2-thioxo-4-pyrimidinone
  • 6-(3,5-dimethylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methyl-2-sulfanylidene-pyrimidin-4-one
  • 6-[(3,5-dimethylphenyl)thio]-1-(2-hydroxyethoxymethyl)-5-methyl-2-thioxo-pyrimidin-4-one
  • 137897-73-5
  • AIDS003723
  • 3',5'-DiMeHEPT-S
  • 6-[(3,5-Dimethylphenyl)thio]-1-[(2-hydroxyethoxy)methyl]-2-thiothymine
  • AIDS-003723
  • 6-((3,5-Dimethylphenyl)thio)-1-((2-hydroxyethoxy)methyl)-2-thiothymine

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 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
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.4754 1
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.4754 0.4754
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.4754 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0027 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4754 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.4754 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.4754 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.4754 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.4754 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.4754 1
Trypanosoma brucei RNA helicase, putative 0.01 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.4754 1
Brugia malayi MAP kinase sur-1 0.0062 0.4754 1
Trypanosoma brucei unspecified product 0.0029 0.0309 0.0309
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0309 0.0309
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4754 1
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0309 0.0309
Trypanosoma brucei protein kinase, putative 0.0062 0.4754 0.4754
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0309 0.0309
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.4754 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0309 0.0309
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4754 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.4754 1
Treponema pallidum ribonuclease H (rnhA) 0.0027 0 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.4754 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4754 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.4754 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.4754 0.4754
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.4754 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.22 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
EC50 (binding) = 0.22 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
Log 1/C (functional) = 6.66 Tested for 50% protection of MT-4 cells from HIV infection ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.