Detailed information for compound 229750

Basic information

Technical information
  • TDR Targets ID: 229750
  • Name: 9-[(2R)-1-bromooctan-2-yl]purin-6-amine
  • MW: 326.235 | Formula: C13H20BrN5
  • H donors: 1 H acceptors: 3 LogP: 3.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC[C@@H](n1cnc2c1ncnc2N)CBr
  • InChi: 1S/C13H20BrN5/c1-2-3-4-5-6-10(7-14)19-9-18-11-12(15)16-8-17-13(11)19/h8-10H,2-7H2,1H3,(H2,15,16,17)/t10-/m1/s1
  • InChiKey: GENISLGGIWRJOM-SNVBAGLBSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 9-[(1R)-1-(bromomethyl)heptyl]purin-6-amine
  • 9-[(1R)-1-(bromomethyl)heptyl]-6-purinamine
  • [9-[(1R)-1-(bromomethyl)heptyl]purin-6-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Adenosine deaminase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Trichomonas vaginalis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania braziliensis adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Candida albicans similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Trichomonas vaginalis adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) Get druggable targets OG5_127245 All targets in OG5_127245
Neospora caninum adenosine/AMP deaminase domain containing protein, putative Get druggable targets OG5_127245 All targets in OG5_127245
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania mexicana adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium yoelii adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma japonicum ko:K01488 adenosine deaminase [EC3.5.4.4], putative Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma mansoni adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania major adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Treponema pallidum adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Echinococcus granulosus adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) Get druggable targets OG5_127245 All targets in OG5_127245
Onchocerca volvulus Adenosine deaminase homolog Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium falciparum adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma mansoni adenosine deaminase-related Get druggable targets OG5_127245 All targets in OG5_127245
Schistosoma japonicum ko:K01488 adenosine deaminase [EC3.5.4.4], putative Get druggable targets OG5_127245 All targets in OG5_127245
Entamoeba histolytica adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Brugia malayi Adenosine/AMP deaminase family protein Get druggable targets OG5_127245 All targets in OG5_127245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127245 All targets in OG5_127245
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein Get druggable targets OG5_127245 All targets in OG5_127245
Candida albicans similar to S. cerevisiae AAH1 (YNL141W) adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Echinococcus multilocularis adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania donovani adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium berghei adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Neospora caninum Adenosine deaminase (EC 3.5.4.4), related Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium knowlesi adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Leishmania infantum adenine aminohydrolase Get druggable targets OG5_127245 All targets in OG5_127245
Plasmodium vivax adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Entamoeba histolytica adenosine deaminase, putative Get druggable targets OG5_127245 All targets in OG5_127245
Mycobacterium ulcerans adenosine deaminase Get druggable targets OG5_127245 All targets in OG5_127245

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum adenosine deaminase-related growth factor Adenosine deaminase   363 aa 299 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Treponema pallidum adenosine deaminase 0.0104 0.4272 0.5
Schistosoma mansoni hypothetical protein 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2203 0.5158
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0437 0.0437
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0437 0.0437
Schistosoma mansoni adenosine deaminase-related 0.0104 0.4272 0.4272
Leishmania major adenine aminohydrolase 0.0104 0.4272 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.4272 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2203 0.5158
Trichomonas vaginalis chromobox protein, putative 0.0081 0.2888 0.612
Loa Loa (eye worm) hypothetical protein 0.0058 0.1475 0.3454
Brugia malayi jmjC domain containing protein 0.0041 0.0437 0.0925
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0814 0.0814
Schistosoma mansoni hypothetical protein 0.004 0.0351 0.0351
Mycobacterium ulcerans adenosine deaminase 0.0104 0.4272 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0104 0.4272 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0104 0.4272 0.5
Brugia malayi jmjC domain containing protein 0.0111 0.4728 1
Schistosoma mansoni chromobox protein 0.0081 0.2888 0.2888
Brugia malayi Heterochromatin protein 1 0.0081 0.2888 0.6108
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.2213 0.518
Echinococcus granulosus adenosine deaminase 0.0104 0.4272 0.4272
Trichomonas vaginalis chromobox protein, putative 0.0081 0.2888 0.612
Onchocerca volvulus Adenosine deaminase homolog 0.0104 0.4272 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.4272 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1475 0.312
Onchocerca volvulus 0.0036 0.0104 0.0244
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0111 0.4728 0.4728
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0917 0.0593
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0814 0.0814
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0706 0.1652
Plasmodium vivax adenosine deaminase, putative 0.0104 0.4272 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0437 0.0437
Schistosoma mansoni hypothetical protein 0.0197 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0104 0.4272 1
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.4272 0.5
Echinococcus granulosus chromobox protein 1 0.0081 0.2888 0.2888
Schistosoma mansoni adenosine deaminase 0.0104 0.4272 0.4272
Entamoeba histolytica adenosine deaminase, putative 0.0104 0.4272 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0104 0.4272 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0706 0.1652
Brugia malayi Adenosine/AMP deaminase family protein 0.0104 0.4272 0.9035
Brugia malayi chromobox protein homolog 3 0.0045 0.0706 0.1493
Echinococcus granulosus chromobox protein 1 0.0081 0.2888 0.2888
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0437 0.1024
Echinococcus multilocularis geminin 0.0197 1 1
Echinococcus multilocularis chromobox protein 1 0.0081 0.2888 0.2888
Loa Loa (eye worm) hypothetical protein 0.007 0.2203 0.5158
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0917 0.0593
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0351 0.0742
Loa Loa (eye worm) hypothetical protein 0.0104 0.4272 1
Loa Loa (eye worm) heterochromatin protein 1 0.0081 0.2888 0.6761
Loa Loa (eye worm) hypothetical protein 0.007 0.2203 0.5158
Loa Loa (eye worm) hypothetical protein 0.004 0.0351 0.0822
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0437 0.0437
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0049 0.0917 0.2147
Echinococcus multilocularis adenosine deaminase 0.0104 0.4272 0.4272
Echinococcus multilocularis chromobox protein 1 0.0081 0.2888 0.2888
Plasmodium falciparum adenosine deaminase 0.0104 0.4272 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0111 0.4728 0.4728
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1475 0.312
Schistosoma mansoni chromobox protein 0.0081 0.2888 0.2888
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1475 0.3454
Schistosoma mansoni jumonji domain containing protein 0.0088 0.3329 0.3329
Loa Loa (eye worm) hypothetical protein 0.0036 0.0104 0.0244
Loa Loa (eye worm) hypothetical protein 0.0058 0.1485 0.3475
Giardia lamblia PHD finger protein 15 0.0034 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.6 uM Binding affinity (Ki) of the compound at calf intestinal adenosine deaminase. ChEMBL. 1433220
Ki (binding) = 0.6 uM Binding affinity (Ki) of the compound at calf intestinal adenosine deaminase. ChEMBL. 1433220

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.