Detailed information for compound 105672

Basic information

Technical information
  • TDR Targets ID: 105672
  • Name: 2-(6-amino-8-bromopurin-9-yl)ethoxymethylphos phonic acid
  • MW: 352.082 | Formula: C8H11BrN5O4P
  • H donors: 3 H acceptors: 6 LogP: -1.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncnc2c1nc(n2CCOCP(=O)(O)O)Br
  • InChi: 1S/C8H11BrN5O4P/c9-8-13-5-6(10)11-3-12-7(5)14(8)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,10,11,12)(H2,15,16,17)
  • InChiKey: OQEILKBTUXZPBJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(6-amino-8-bromo-purin-9-yl)ethoxymethylphosphonic acid
  • 2-(6-amino-8-bromo-9-purinyl)ethoxymethylphosphonic acid
  • 2-(6-azanyl-8-bromo-purin-9-yl)ethoxymethylphosphonic acid
  • AIDS072442
  • 8-Bromo-9-[2-(phosphonomethoxy)ethyl]adenine
  • AIDS-072442

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
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0241 0.4968 0.3949
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.6571 0.5877
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0175 0.2865 0.1421
Entamoeba histolytica protein kinase domain containing protein 0.0219 0.4253 0.1946
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0165 0.2544 0.1034
Schistosoma mansoni serine/threonine protein kinase 0.04 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0175 0.2865 0.2865
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.6571 0.5877
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.042 0.042
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.042 0.042
Trypanosoma brucei cdc2-related kinase 1 0.0197 0.3569 0.2267
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.04 1 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0219 0.4253 0.6601
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0219 0.4253 0.4253
Entamoeba histolytica hypothetical protein 0.04 1 1
Echinococcus multilocularis dual specificity 0.04 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0219 0.4253 0.1946
Trypanosoma cruzi cdc2-related kinase 3 0.0197 0.3569 0.2267
Trypanosoma cruzi casein kinase, putative 0.0175 0.2865 0.1421
Echinococcus granulosus dual specificity 0.04 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0241 0.4968 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0241 0.4968 1
Echinococcus granulosus cyclin dependent kinase 0.0197 0.3569 0.0986
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0241 0.4968 0.3949
Entamoeba histolytica cell division protein kinase 2, putative 0.0197 0.3569 0.0986
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0219 0.4253 0.309
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0197 0.3569 0.2267
Trypanosoma cruzi casein kinase, putative 0.0175 0.2865 0.1421
Trichomonas vaginalis CMGC family protein kinase 0.0241 0.4968 1
Trichomonas vaginalis CMGC family protein kinase 0.0197 0.3569 0.3346
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0197 0.3569 0.3346
Echinococcus multilocularis protein kinase shaggy 0.0219 0.4253 0.1946
Echinococcus multilocularis dual specificity 0.0241 0.4968 0.2947
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.04 1 1
Brugia malayi cell division control protein 2 homolog 0.0197 0.3569 0.3569
Echinococcus multilocularis cyclin dependent kinase 1 0.0197 0.3569 0.0986
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.6571 0.5877
Echinococcus granulosus cyclin dependent kinase 5 0.0197 0.3569 0.0986
Brugia malayi casein kinase 1, delta 0.0175 0.2865 0.2865
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0241 0.4968 0.4968
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.04 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0219 0.4253 0.4253
Trypanosoma cruzi cdc2-related kinase 1 0.0197 0.3569 0.2267
Trichomonas vaginalis CMGC family protein kinase 0.0241 0.4968 1
Giardia lamblia Kinase, CMGC CDK 0.0197 0.3569 0.3346
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0197 0.3569 0.3569
Echinococcus granulosus dual specificity 0.0241 0.4968 0.2947
Trypanosoma cruzi cdc2-related kinase 1 0.0197 0.3569 0.2267
Onchocerca volvulus 0.0219 0.4253 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.042 0.042
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0219 0.4253 0.4253
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0175 0.2865 0.2865
Echinococcus multilocularis dual specificity 0.0241 0.4968 0.2947
Schistosoma mansoni serine/threonine protein kinase 0.0197 0.3569 0.3569
Giardia lamblia Kinase, CMGC GSK 0.0219 0.4253 0.6601
Trypanosoma brucei cdc2-related kinase 3 0.0197 0.3569 0.2267
Schistosoma mansoni serine/threonine protein kinase 0.0241 0.4968 0.4968
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0175 0.2865 0.2865
Entamoeba histolytica protein kinase, putative 0.04 1 1
Entamoeba histolytica protein kinase, putative 0.0219 0.4253 0.1946
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.6571 0.5877
Trypanosoma brucei casein kinase I, isoform 2 0.0175 0.2865 0.1421
Trypanosoma brucei protein kinase, putative 0.0219 0.4253 0.309
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.4253 0.6601
Brugia malayi Protein kinase domain containing protein 0.0197 0.3569 0.3569
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0219 0.4253 0.309
Plasmodium falciparum protein kinase 5 0.0197 0.3569 0.5069
Echinococcus multilocularis cyclin dependent kinase 0.0197 0.3569 0.0986
Loa Loa (eye worm) hypothetical protein 0.0389 0.9678 0.9678
Entamoeba histolytica protein kinase, putative 0.04 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0197 0.3569 0.0986
Schistosoma mansoni protein kinase 0.0175 0.2865 0.2865
Giardia lamblia Kinase, CMGC DYRK 0.0241 0.4968 1
Giardia lamblia Kinase, CMGC CDK 0.0197 0.3569 0.3346
Trichomonas vaginalis CMGC family protein kinase 0.0241 0.4968 1
Entamoeba histolytica protein kinase domain containing protein 0.0241 0.4968 0.2947
Echinococcus granulosus protein kinase shaggy 0.0219 0.4253 0.1946
Trichomonas vaginalis CMGC family protein kinase 0.0241 0.4968 1
Trypanosoma cruzi cdc2-related kinase 3 0.0197 0.3569 0.2267
Plasmodium vivax protein kinase Crk2 0.0197 0.3569 0.5069
Giardia lamblia Kinase, CMGC GSK 0.0219 0.4253 0.6601
Entamoeba histolytica protein kinase domain containing protein 0.04 1 1
Trypanosoma cruzi casein kinase, putative 0.0175 0.2865 0.1421
Trichomonas vaginalis CMGC family protein kinase 0.0241 0.4968 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0219 0.4253 1
Entamoeba histolytica protein kinase domain containing protein 0.0219 0.4253 0.1946
Echinococcus granulosus dual specificity 0.0241 0.4968 0.2947
Entamoeba histolytica protein kinase, putative 0.0241 0.4968 0.2947
Trichomonas vaginalis CMGC family protein kinase 0.0219 0.4253 0.6601
Echinococcus multilocularis cyclin dependent kinase 5 0.0197 0.3569 0.0986
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.04 1 1
Trypanosoma cruzi casein kinase, putative 0.0175 0.2865 0.1421
Trichomonas vaginalis CMGC family protein kinase 0.0197 0.3569 0.3346
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.218 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0197 0.3569 0.3569
Brugia malayi intracellular kinase 0.0219 0.4253 0.4253
Leishmania major casein kinase, putative 0.0175 0.2865 0.1421
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0197 0.3569 0.3569
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0219 0.4253 0.1946
Schistosoma mansoni serine/threonine protein kinase 0.0197 0.3569 0.3569
Echinococcus multilocularis dual specificity 0.0241 0.4968 0.2947
Mycobacterium ulcerans hypothetical protein 0.0154 0.218 0.5
Trypanosoma cruzi casein kinase, putative 0.0175 0.2865 0.1421
Loa Loa (eye worm) hypothetical protein 0.0098 0.042 0.042
Plasmodium falciparum glycogen synthase kinase 3 0.0219 0.4253 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0241 0.4968 0.4968
Echinococcus multilocularis cyclin dependent kinase 1 0.0197 0.3569 0.0986
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.04 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0197 0.3569 0.0986
Brugia malayi casein kinase I 0.0175 0.2865 0.2865
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0197 0.3569 0.0986
Onchocerca volvulus 0.0175 0.2865 0.1881
Loa Loa (eye worm) hypothetical protein 0.0389 0.9678 0.9678
Loa Loa (eye worm) hypothetical protein 0.0187 0.3247 0.3247
Echinococcus granulosus dual specificity 0.0241 0.4968 0.2947
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0241 0.4968 0.3949
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0175 0.2865 0.2865
Trichomonas vaginalis CMGC family protein kinase 0.0197 0.3569 0.3346
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0197 0.3569 0.2267

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) ug ml-1 Inhibitory activity against herpes simplex virus type 1 thymidine kinase (HSV-1 TK-) VMW 1837 strain. ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against herpes simplex virus type 1 (HSV-1) KOS strain. ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against herpes simplex virus type 1 (HSV-1) F strain ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Iactivity against herpes simplex virus type 1 (HSV-1) McIntyre strain. ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against herpes simplex virus type 2 (HSV-2) G strain. ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against herpes simplex virus type 2 (HSV-2) 196 strain. ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against herpes simplex virus type 2 (HSV-2) Lyons strain. ChEMBL. 10377214
EC50 (functional) 0 ug ml-1 Compound was evaluated for inhibitory activity against herpes simplex virus type 1 thymidine kinase (HSV-1 TK-) B2006 strain; NA=not active ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against herpes simplex virus type 1 thymidine kinase (HSV-1 TK-) VMW 1837 strain. ChEMBL. 10377214
EC50 (functional) NA 0 ug ml-1 Inhibitory activity against vaccinia virus (VV). ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against cytomegalovirus (CMV) AD 169 strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against cytomegalovirus (CMV) Davis strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) OKA strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) YS strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK-) 07/1 strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibition of varicella zoster virus thymidine kinase (VZV TK+) YS/R strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) OKA strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK+) YS strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibitory activity against varicella zoster virus thymidine kinase (VZV TK-) 07/1 strain ChEMBL. 10377214
EC50 (functional) > 50 ug ml-1 Inhibition of varicella zoster virus thymidine kinase (VZV TK+) YS/R strain ChEMBL. 10377214
EC50 (functional) > 100 ug ml-1 Inhibitory activity of compound against human immunodeficiency virus type 1 (HIV-1) induced cytopathogenicity in MT-4 cells ChEMBL. 10377214
EC50 (functional) > 100 ug ml-1 Inhibion of human immunodeficiency virus type 1 (HIV-1) induced cytopathogenicity in CEM cells ChEMBL. 10377214
EC50 (functional) > 100 ug ml-1 Inhibitory activity against human immunodeficiency virus type 2 (HIV-2) induced cytopathogenicity in MT-4 cells ChEMBL. 10377214
EC50 (functional) > 100 ug ml-1 Inhibion of human immunodeficiency virus type 2 (HIV-2) induced cytopathogenicity in CEM cells ChEMBL. 10377214
EC50 (functional) > 200 ug ml-1 Inhibitory activity against murine sarcoma virus induced transformation of murine C3H/3T3 embryo fibroblasts ChEMBL. 10377214

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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