Detailed information for compound 35097

Basic information

Technical information
  • TDR Targets ID: 35097
  • Name: 2-[6-amino-2-(2-thiophen-3-ylethoxy)purin-9-y l]-5-(hydroxymethyl)oxolane-3,4-diol
  • MW: 393.418 | Formula: C16H19N5O5S
  • H donors: 4 H acceptors: 6 LogP: 0.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc(OCCc1cscc1)nc2N
  • InChi: 1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-3-1-8-2-4-27-6-8)21(7-18-10)15-12(24)11(23)9(5-22)26-15/h2,4,6-7,9,11-12,15,22-24H,1,3,5H2,(H2,17,19,20)
  • InChiKey: OISMCBJDQAPTCF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6-amino-2-[2-(3-thienyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • 2-[6-amino-2-[2-(3-thienyl)ethoxy]-9-purinyl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • 2-[6-azanyl-2-(2-thiophen-3-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
  • 2-[6-amino-2-[2-(3-thienyl)ethoxy]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

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
Chlamydia trachomatis transglycolase/transpeptidase 0.1459 0 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1459 0 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 1.1137 1 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 1.1137 1 1
Chlamydia trachomatis transglycolase/transpeptidase 0.1459 0 0.5
Trichomonas vaginalis conserved hypothetical protein 1.1137 1 0.5
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.616 0.4857 0.4857
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.616 0.4857 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.4978 0.3635 0.7485
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.616 0.4857 0.4857

Activities

Activity type Activity value Assay description Source Reference
-Log EC50 (functional) = 4.73 Effective concentration of the compound required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation ChEMBL. 2016708
-Log EC50 (functional) = 8.47 Concentration of the compound required for coronary arteries vasodilation at the Adenosine A2 receptor in langendorff guinea pig heart preparation ChEMBL. 2016708
Ratio (functional) = 5700 Ratio of stim-QRS (conduction block) to EC50 for vasodilation of coronary arteries ChEMBL. 2016708

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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