Detailed information for compound 353686

Basic information

Technical information
  • TDR Targets ID: 353686
  • Name: (E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3, 4-dihydroxyoxolan-2-yl]prop-2-enenitrile
  • MW: 288.262 | Formula: C12H12N6O3
  • H donors: 3 H acceptors: 6 LogP: -1.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C=C/[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
  • InChi: 1S/C12H12N6O3/c13-3-1-2-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h1-2,4-6,8-9,12,19-20H,(H2,14,15,16)/b2-1+/t6-,8-,9-,12-/m1/s1
  • InChiKey: BBONLTQLNQESQH-PVCWFOJLSA-N  

Network

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Synonyms

  • (E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]prop-2-enenitrile
  • (E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]-2-propenenitrile
  • (E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enenitrile
  • (E)-3-[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]acrylonitrile
  • AIDS410715
  • 3-[5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl]-acrylonitrile
  • AIDS-410715

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 hypothetical protein 0.0233 0.0432 0.023
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.045 0.1388 0.345
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0233 0.0432 0.023
Toxoplasma gondii peptidase family M13 protein 0.0893 0.333 0.5
Schistosoma mansoni hypothetical protein 0.0233 0.0432 0.023
Loa Loa (eye worm) hypothetical protein 0.0752 0.271 0.7909
Loa Loa (eye worm) hypothetical protein 0.066 0.2307 0.655
Loa Loa (eye worm) hypothetical protein 0.0893 0.333 1
Schistosoma mansoni hypothetical protein 0.0233 0.0432 0.023
Leishmania major hypothetical protein, conserved 0.0752 0.271 0.271
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0893 0.333 1
Brugia malayi Peptidase family M13 containing protein 0.0893 0.333 1
Trypanosoma cruzi squalene synthase, putative 0.2411 1 1
Trypanosoma cruzi squalene synthase, putative 0.2411 1 1
Loa Loa (eye worm) hypothetical protein 0.0675 0.2375 0.678
Loa Loa (eye worm) hypothetical protein 0.066 0.2307 0.655
Loa Loa (eye worm) hypothetical protein 0.0675 0.2375 0.678
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0893 0.333 1
Echinococcus granulosus endothelin converting enzyme 1 0.0893 0.333 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.045 0.1388 0.345
Mycobacterium ulcerans zinc metalloprotease 0.0893 0.333 1
Loa Loa (eye worm) hypothetical protein 0.0675 0.2375 0.678
Schistosoma mansoni hypothetical protein 0.0233 0.0432 0.023
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.045 0.1388 0.345
Loa Loa (eye worm) hypothetical protein 0.0675 0.2375 0.678
Trypanosoma cruzi phytoene synthase, putative 0.0752 0.271 0.2641
Loa Loa (eye worm) hypothetical protein 0.0675 0.2375 0.678
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0752 0.271 1
Schistosoma mansoni hypothetical protein 0.0233 0.0432 0.023
Mycobacterium leprae probable zinc metalloprotease 0.0893 0.333 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.066 0.2307 0.655
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0893 0.333 1
Schistosoma mansoni hypothetical protein 0.0752 0.271 0.7909
Loa Loa (eye worm) hypothetical protein 0.0675 0.2375 0.678
Loa Loa (eye worm) hypothetical protein 0.066 0.2307 0.655
Loa Loa (eye worm) hypothetical protein 0.0442 0.1352 0.3329
Loa Loa (eye worm) hypothetical protein 0.0893 0.333 1
Trypanosoma brucei squalene synthase, putative 0.2411 1 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.045 0.1388 0.345
Schistosoma mansoni neprilysin-2 (M13 family) 0.045 0.1388 0.345
Loa Loa (eye worm) hypothetical protein 0.0893 0.333 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.066 0.2307 0.655
Schistosoma mansoni neprilysin 0.0233 0.0432 0.023
Schistosoma mansoni hypothetical protein 0.0233 0.0432 0.023
Loa Loa (eye worm) hypothetical protein 0.066 0.2307 0.655
Echinococcus multilocularis endothelin converting enzyme 1 0.0893 0.333 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 11 ug ml-1 Cytotoxicity against HEL cells ChEMBL. 16480257
CC50 (functional) = 11 ug ml-1 Cytotoxicity against HEL cells ChEMBL. 16480257
EC50 (functional) > 20 ug ml-1 Antiviral activity against Cytomegalovirus AD169 in human embryonic lung cells ChEMBL. 16480257
EC50 (functional) > 20 ug ml-1 Antiviral activity against Cytomegalovirus Davis in human embryonic lung cells ChEMBL. 16480257
EC50 (functional) > 20 ug ml-1 Antiviral activity against TK+ VZV OKA in human embryonic lung cells ChEMBL. 16480257
EC50 (functional) > 20 ug ml-1 Antiviral activity against TK- VZV 07/10 in human embryonic lung cells ChEMBL. 16480257
MCC (functional) >= 20 ug ml-1 Cytotoxicity as determined by alteration in the cell morphology of HEL cells ChEMBL. 16480257
MCC (functional) >= 20 ug ml-1 Cytotoxicity as determined by alteration in the cell morphology of HEL cells ChEMBL. 16480257

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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