Detailed information for compound 252486

Basic information

Technical information
  • TDR Targets ID: 252486
  • Name: [(2S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-d ihydrothiophen-2-yl]methanol
  • MW: 267.283 | Formula: C10H10FN5OS
  • H donors: 2 H acceptors: 4 LogP: -0.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1C=C([C@@H](S1)n1cnc2c1ncnc2N)F
  • InChi: 1S/C10H10FN5OS/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h1,3-5,10,17H,2H2,(H2,12,13,14)/t5-,10+/m0/s1
  • InChiKey: AUBCBKWXMZJHKU-XUOSJQGZSA-N  

Network

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Synonyms

  • [(2S,5R)-5-adenin-9-yl-4-fluoro-2,5-dihydrothiophen-2-yl]methanol
  • [(2S,5R)-5-(6-amino-9-purinyl)-4-fluoro-2,5-dihydrothiophen-2-yl]methanol
  • (-)-9-[(1R, 4S)-2,3-Dideoxy-2,3-didehydro-2-fluoro-4-thio-.beta.-D-ribofuranosyl]adenine
  • AIDS-164174
  • AIDS164174
  • D-2'-F-4'-Sd4A

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
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0629 0.7093 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0629 0.7093 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0629 0.7093 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0309 0.2907 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0629 0.7093 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0629 0.7093 1
Schistosoma mansoni hypothetical protein 0.0169 0.1072 0.1512
Leishmania major peptidylprolyl isomerase-like protein 0.0629 0.7093 1
Loa Loa (eye worm) hypothetical protein 0.0542 0.5961 0.8404
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0629 0.7093 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0629 0.7093 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0629 0.7093 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0629 0.7093 1
Onchocerca volvulus 0.0087 0 0.5
Schistosoma mansoni immunophilin 0.0629 0.7093 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0087 0 0.5
Leishmania major fk506-binding protein 1-like protein 0.0629 0.7093 1
Loa Loa (eye worm) FKBP5 protein 0.0629 0.7093 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0629 0.7093 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0542 0.5961 0.8404
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0629 0.7093 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0629 0.7093 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0629 0.7093 1
Onchocerca volvulus 0.0087 0 0.5
Echinococcus granulosus geminin 0.0169 0.1072 0.1512
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0309 0.2907 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0629 0.7093 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0087 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0629 0.7093 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0629 0.7093 1
Schistosoma mansoni immunophilin 0.0542 0.5961 0.8404
Schistosoma mansoni hypothetical protein 0.0169 0.1072 0.1512
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0087 0 0.5
Trichomonas vaginalis immunophilin, putative 0.0629 0.7093 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0087 0 0.5
Schistosoma mansoni immunophilin 0.0629 0.7093 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0629 0.7093 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0629 0.7093 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0629 0.7093 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0629 0.7093 1
Echinococcus multilocularis fk506 binding protein 0.0629 0.7093 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0629 0.7093 1
Echinococcus multilocularis geminin 0.0169 0.1072 0.1512
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0629 0.7093 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0629 0.7093 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0542 0.5961 0.8404

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8.1 uM Anti-viral activity against HIV-1 in human PBM cells ChEMBL. 12383014
IC50 (ADMET) > 100 uM In vitro cytotoxicity against human peripheral blood mononuclear(PBM) cells ChEMBL. 12383014
IC50 (ADMET) > 100 uM Cytotoxicity against CEM cells ChEMBL. 12383014
IC50 (ADMET) > 100 uM Cytotoxicity against Vero cells ChEMBL. 12383014
IC50 (ADMET) > 100 uM Cytotoxicity against CEM cells ChEMBL. 12383014
k cat (binding) = 0.94 s-1 Kinetic parameter Kcat of compound used as substrate for Adenosine deaminase was evaluated ChEMBL. 12383014
k cat (binding) = 0.94 s-1 Kinetic parameter Kcat of compound used as substrate for Adenosine deaminase was evaluated ChEMBL. 12383014
k cat/Km (binding) = 0.05 uM-1 s-1 Ratio of kinetic parameter Kcat to that of binding affinity towards adenosine deaminase KM. ChEMBL. 12383014
Km (binding) = 18.3 uM Binding efficiency towards mammalian Adenosine deaminase from calf intestinal mucosa ChEMBL. 12383014
Km (binding) = 18.3 uM Binding efficiency towards mammalian Adenosine deaminase from calf intestinal mucosa ChEMBL. 12383014
T1/2 (ADMET) = 33 min Half life value of the compound ChEMBL. 12383014

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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