Detailed information for compound 18145

Basic information

Technical information
  • TDR Targets ID: 18145
  • Name: 1-(2-hydroxyethoxymethyl)-6-(3-hydroxyphenyl) sulfanyl-5-methylpyrimidine-2,4-dione
  • MW: 324.352 | Formula: C14H16N2O5S
  • H donors: 3 H acceptors: 4 LogP: 0.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1Sc1cccc(c1)O)C
  • InChi: 1S/C14H16N2O5S/c1-9-12(19)15-14(20)16(8-21-6-5-17)13(9)22-11-4-2-3-10(18)7-11/h2-4,7,17-18H,5-6,8H2,1H3,(H,15,19,20)
  • InChiKey: UPUZXWXCBFZFMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-hydroxyethoxymethyl)-6-(3-hydroxyphenyl)sulfanyl-5-methyl-pyrimidine-2,4-dione
  • 1-(2-hydroxyethoxymethyl)-6-[(3-hydroxyphenyl)thio]-5-methylpyrimidine-2,4-dione
  • 1-(2-hydroxyethoxymethyl)-6-[(3-hydroxyphenyl)thio]-5-methyl-pyrimidine-2,4-quinone
  • 137897-71-3
  • 3'-OHHEPT
  • 1-((2-Hydroxyethoxy)methyl)-6-((3-hydroxyphenyl)thio)thymine
  • 1-[(2-Hydroxyethoxy)methyl]-6-[(3-hydroxyphenyl)thio]thymine
  • AIDS-003712
  • AIDS003712

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 Small ubiquitin modifier 2 0.0031 0.027 0.027
Plasmodium falciparum phd finger protein, putative 0.003 0.0247 0.1061
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Leishmania major phosphoglycerate kinase B, cytosolic 0.0173 0.2328 1
Giardia lamblia Phosphoglycerate kinase 0.0173 0.2328 0.5638
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0247 0.0247
Echinococcus granulosus phosphoglycerate kinase 1 0.0173 0.2328 0.2328
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0063 0.0739 0.3173
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0338 0.0338
Brugia malayi jmjC domain containing protein 0.0097 0.1226 0.4757
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0936 0.0936
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.0739 0.3173
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.019 0.2577 0.624
Giardia lamblia PHD finger protein 15 0.003 0.0247 0.0598
Entamoeba histolytica protein tyrosine phosphatase, putative 0.019 0.2577 0.624
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0247 0.1061
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0173 0.2328 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0247 0.1061
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.019 0.2577 1
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0247 0.0959
Loa Loa (eye worm) hypothetical protein 0.003 0.0247 0.0959
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0705 0.2736
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.019 0.2577 0.624
Brugia malayi PHD-finger family protein 0.003 0.0247 0.0959
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.019 0.2577 1
Echinococcus multilocularis peregrin 0.003 0.0247 0.0247
Plasmodium vivax small ubiquitin-related modifier, putative 0.0031 0.027 0.1158
Loa Loa (eye worm) hypothetical protein 0.0173 0.2328 0.9035
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.019 0.2577 0.624
Brugia malayi Bromodomain containing protein 0.003 0.0247 0.0959
Trypanosoma brucei small ubiquitin-related modifier 0.0031 0.027 0.1158
Trypanosoma brucei phosphoglycerate kinase 0.0173 0.2328 1
Loa Loa (eye worm) SMO-1 protein 0.0031 0.027 0.1046
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Trypanosoma brucei phosphoglycerate kinase 0.0063 0.0739 0.3173
Echinococcus multilocularis Small ubiquitin modifier 2 0.0031 0.027 0.027
Trypanosoma brucei phosphoglycerate kinase 0.0173 0.2328 1
Echinococcus multilocularis microtubule associated protein 2 0.0701 1 1
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0416 0.0416
Brugia malayi jmjC domain containing protein 0.0036 0.0338 0.131
Plasmodium falciparum phosphoglycerate kinase 0.0173 0.2328 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0668 0.1617
Chlamydia trachomatis phosphoglycerate kinase 0.0173 0.2328 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.413 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.1924 0.328
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0416 0.0416
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.019 0.2577 1
Schistosoma mansoni microtubule-associated protein tau 0.0701 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0338 0.0338
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0173 0.2328 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0173 0.2328 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0554 0.2152
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0247 0.0247
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0173 0.2328 1
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0668 0.2868
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.413 1
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0031 0.027 0.027
Plasmodium falciparum small ubiquitin-related modifier 0.0031 0.027 0.1158
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0668 0.2868
Plasmodium vivax phosphoglycerate kinase, putative 0.0173 0.2328 1
Toxoplasma gondii small ubiquitin family modifier, putative 0.0031 0.027 0.1158
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0173 0.2328 0.5638
Trypanosoma brucei phosphoglycerate kinase, putative 0.0063 0.0739 0.3173
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.019 0.2577 0.624
Echinococcus granulosus peregrin 0.003 0.0247 0.0247
Schistosoma mansoni phosphoglycerate kinase 0.0173 0.2328 0.2328
Schistosoma mansoni phosphoglycerate kinase 0.0173 0.2328 0.2328
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0247 0.0247
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0173 0.2328 1
Leishmania major small ubiquitin protein, putative 0.0031 0.027 0.1158
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.1226 0.1226
Entamoeba histolytica protein tyrosine phosphatase, putative 0.019 0.2577 0.624
Entamoeba histolytica ubiquitin like protein 0.0031 0.027 0.0653
Schistosoma mansoni hypothetical protein 0.003 0.0247 0.0247
Giardia lamblia Fructose-bisphosphate aldolase 0.0297 0.413 1
Brugia malayi Phosphoglycerate kinase 0.0173 0.2328 0.9035
Giardia lamblia Sentrin 0.0031 0.027 0.0653
Brugia malayi Ubiquitin-like protein SMT3 0.0031 0.027 0.1046
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0173 0.2328 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.1226 0.1226
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0338 0.0338
Echinococcus multilocularis phosphoglycerate kinase 1 0.0173 0.2328 0.2328
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.0739 0.3173
Plasmodium vivax hypothetical protein, conserved 0.003 0.0247 0.1061
Brugia malayi Phosphoglycerate kinase 0.0063 0.0739 0.2867
Leishmania major phosphoglycerate kinase C, glycosomal 0.0173 0.2328 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0668 0.1617
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.019 0.2577 0.624
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0668 0.2868
Leishmania major hypothetical protein, conserved 0.0059 0.0668 0.2868
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0173 0.2328 0.5638
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0173 0.2328 1
Onchocerca volvulus 0.019 0.2577 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.027 0.0653
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.0739 0.3173
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.0739 0.3173
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.413 1
Mycobacterium ulcerans phosphoglycerate kinase 0.0173 0.2328 0.6193
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.0739 0.3173
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.019 0.2577 0.624
Entamoeba histolytica phosphoglycerate kinase, putative 0.0173 0.2328 0.5638
Trypanosoma cruzi small ubiquitin protein, putative 0.0031 0.027 0.1158
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0338 0.0338
Trypanosoma cruzi small ubiquitin protein, putative 0.0031 0.027 0.1158
Treponema pallidum fructose-bisphosphate aldolase 0.0297 0.413 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.019 0.2577 0.624
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0338 0.131

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 446 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1732552
CC50 (functional) = 446 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50%. ChEMBL. 1732552
EC50 (functional) = 82 uM Concentration required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1. ChEMBL. 1732552
EC50 (binding) = 82 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
EC50 (binding) = 82 uM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 9435895
Log 1/C (functional) = 4.09 Tested for 50% protection of MT-4 cells from HIV infection ChEMBL. No reference
Selectivity index (functional) = 5.3 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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