Detailed information for compound 153134

Basic information

Technical information
  • TDR Targets ID: 153134
  • Name: [(2R)-1-(2-amino-6-oxo-3H-purin-9-yl)-4-hydro xybutan-2-yl]oxymethylphosphonic acid
  • MW: 333.238 | Formula: C10H16N5O6P
  • H donors: 5 H acceptors: 8 LogP: -2.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC[C@H](Cn1cnc2c1nc(N)nc2O)OCP(=O)(O)O
  • InChi: 1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-4-15(8)3-6(1-2-16)21-5-22(18,19)20/h4,6,16H,1-3,5H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m1/s1
  • InChiKey: OJMOYLBKUNUXMP-ZCFIWIBFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1R)-1-[(2-amino-6-oxo-3H-purin-9-yl)methyl]-3-hydroxy-propoxy]methylphosphonic acid
  • [(1R)-1-[(2-amino-6-oxo-3H-purin-9-yl)methyl]-3-hydroxypropoxy]methylphosphonic acid
  • [(2R)-1-(2-azanyl-6-oxo-3H-purin-9-yl)-4-hydroxy-butan-2-yl]oxymethylphosphonic acid
  • [(1R)-1-[(2-amino-6-keto-3H-purin-9-yl)methyl]-3-hydroxy-propoxy]methylphosphonic acid
  • [(2R)-1-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-butan-2-yl]oxymethylphosphonic acid
  • AIDS-087131
  • AIDS087131
  • [(R)-1-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-3-hydroxy-propoxymethyl]-phosphonic acid

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 multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0129 0.0129
Toxoplasma gondii proteasome subunit beta type, putative 0.006 0.0319 0.0319
Echinococcus granulosus acetylcholinesterase 0.0079 0.0778 0.0778
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.006 0.0319 0.0319
Mycobacterium ulcerans proteasome PrcB 0.006 0.0319 0.5
Brugia malayi Carboxylesterase family protein 0.0079 0.0778 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0214 0.4009 0.4009
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.006 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0778 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.006 0.0319 0.5
Loa Loa (eye worm) carboxylesterase 0.0079 0.0778 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0129 0.0129
Schistosoma mansoni lipoxygenase 0.0149 0.2468 0.2468
Leishmania major proteasome beta 5 subunit, putative 0.006 0.0319 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0129 0.1658
Trypanosoma brucei proteasome subunit beta type-5, putative 0.006 0.0319 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.006 0.0319 1
Echinococcus multilocularis carboxylesterase 5A 0.0079 0.0778 0.0778
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.006 0.0319 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0129 0.0129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0129 0.0129
Brugia malayi Carboxylesterase family protein 0.0079 0.0778 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0778 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.006 0.0319 0.5
Brugia malayi Proteasome A-type and B-type family protein 0.006 0.0319 0.4103
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0463 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.006 0.0319 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.006 0.0319 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0463 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.006 0.0319 0.0319
Loa Loa (eye worm) acetylcholinesterase 1 0.0079 0.0778 1
Echinococcus granulosus proteasome prosome macropain 0.006 0.0319 0.0319
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0129 0.0129
Echinococcus multilocularis acetylcholinesterase 0.0079 0.0778 0.0778
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0079 0.0778 0.0778
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0129 0.0129
Plasmodium falciparum proteasome subunit beta type-5 0.006 0.0319 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0129 0.0129
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.03 0.6073 0.6073
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.006 0.0319 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.006 0.0319 0.4103
Echinococcus granulosus acetylcholinesterase 0.0079 0.0778 0.0778
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.021 0.3923 0.3923
Echinococcus granulosus carboxylesterase 5A 0.0079 0.0778 0.0778
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0129 0.1658
Echinococcus multilocularis acetylcholinesterase 0.0079 0.0778 0.0778
Toxoplasma gondii MAPEG family protein 0.0463 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0214 0.4009 0.4009
Schistosoma mansoni microsomal glutathione s-transferase 0.0463 1 1
Schistosoma mansoni lipoxygenase 0.0214 0.4009 0.4009

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) NA 0 uM Tested in vitro against human immunodeficiency virus (HIV) infected CEM cells using XTT assay (LAV-BRU strain); NA = not active at 100 microM ChEMBL. 8410987
IC50 (functional) NA 0 uM Tested in vitro against HSV 2 G strain in vero cells; NA= not active at 100 microM ChEMBL. 8410987
TC50 (ADMET) = 300 uM Tested in vitro against HSV 2 G strain in vero cells ChEMBL. 8410987
TC50 (ADMET) > 450 uM Toxic concentration, in CEM cells estimated by the XTT assay ChEMBL. 8410987
TC50 (ADMET) > 450 uM Toxic concentration, in CEM cells estimated by the XTT assay ChEMBL. 8410987

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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