Detailed information for compound 504197

Basic information

Technical information
  • TDR Targets ID: 504197
  • Name: 9-[2-[[3-(2,6-difluorophenyl)-1-oxo-2,6-dioxa -1$l^{5}-phosphacyclohex-1-yl]methoxy]ethyl]p urin-6-amine
  • MW: 425.326 | Formula: C17H18F2N5O4P
  • H donors: 1 H acceptors: 4 LogP: 0.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1C1CCOP(=O)(O1)COCCn1cnc2c1ncnc2N)F
  • InChi: 1S/C17H18F2N5O4P/c18-11-2-1-3-12(19)14(11)13-4-6-27-29(25,28-13)10-26-7-5-24-9-23-15-16(20)21-8-22-17(15)24/h1-3,8-9,13H,4-7,10H2,(H2,20,21,22)
  • InChiKey: ZVUOMJLSRAHNAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-[2-[[3-(2,6-difluorophenyl)-1-oxo-2,6-dioxa-1$l^{5}-phosphacyclohex-1-yl]methoxy]ethyl]-6-purinamine
  • [9-[2-[[3-(2,6-difluorophenyl)-1-keto-2,6-dioxa-1$l^{5}-phosphacyclohex-1-yl]methoxy]ethyl]purin-6-yl]amine
  • 9-[2-[[4-(2,6-difluorophenyl)-2-oxo-1,3-dioxa-2$l^{5}-phosphacyclohex-2-yl]methoxy]ethyl]purin-6-amine
  • 9-[2-[[4-(2,6-difluorophenyl)-2-oxo-1,3-dioxa-2$l^{5}-phosphacyclohex-2-yl]methoxy]ethyl]-6-purinamine
  • [9-[2-[[4-(2,6-difluorophenyl)-2-keto-1,3-dioxa-2$l^{5}-phosphacyclohex-2-yl]methoxy]ethyl]purin-6-yl]amine

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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0141 1 0.5
Plasmodium falciparum lysophospholipase, putative 0.0141 1 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0141 1 0.5
Brugia malayi TAZ zinc finger family protein 0.0094 0.3764 1
Plasmodium falciparum lysophospholipase, putative 0.0141 1 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0141 1 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0141 1 0.5
Echinococcus multilocularis CREB binding protein 0.0094 0.3764 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0141 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0141 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0141 1 0.5
Schistosoma mansoni CREB-binding protein 2 0.0094 0.3764 1
Trichomonas vaginalis conserved hypothetical protein 0.0141 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0141 1 0.5
Plasmodium falciparum lysophospholipase, putative 0.0141 1 0.5
Loa Loa (eye worm) CBP-B 0.0094 0.3764 1
Echinococcus granulosus CREB binding protein 0.0094 0.3764 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0141 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0141 1 0.5
Mycobacterium ulcerans lysophospholipase 0.0141 1 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0141 1 0.5
Plasmodium falciparum esterase, putative 0.0141 1 0.5
Plasmodium vivax PST-A protein 0.0141 1 0.5
Leishmania major monoglyceride lipase, putative 0.0141 1 0.5
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0094 0.3764 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0141 1 0.5
Echinococcus granulosus CREB binding protein 0.0094 0.3764 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0141 1 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0141 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 1.5 nmol/min/mg Prodrug activation in Wistar rat liver microsome assessed as formation of adefovir at 250 uM after 5 mins ChEMBL. 18173234

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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