Detailed information for compound 103951

Basic information

Technical information
  • TDR Targets ID: 103951
  • Name: 9-cycloheptylpurin-6-amine
  • MW: 231.297 | Formula: C12H17N5
  • H donors: 1 H acceptors: 3 LogP: 1.96 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncnc2c1ncn2C1CCCCCC1
  • InChi: 1S/C12H17N5/c13-11-10-12(15-7-14-11)17(8-16-10)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,13,14,15)
  • InChiKey: FHZRSYFMJLJWBS-UHFFFAOYSA-N  


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Synonyms

  • 9-cycloheptyl-6-purinamine
  • (9-cycloheptylpurin-6-yl)amine
  • 6961-60-0
  • NSC62733

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphatidylinositol 4-kinase, catalytic, beta References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens phosphatidylinositol 4-kinase type 2 beta References
Homo sapiens phosphatidylinositol 4-kinase type 2 alpha References
Homo sapiens phosphatidylinositol 4-kinase, catalytic, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium yoelii phosphatidylinositol 4-kinase-related Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Cryptosporidium parvum phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum ko:K00888 phosphatidylinositol 4-kinase [EC2.7.1.67], putative Get druggable targets OG5_127682 All targets in OG5_127682
Babesia bovis phosphatidylinositol 4 kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Theileria parva phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma japonicum Phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Brugia malayi hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum ko:K00888 phosphatidylinositol 4-kinase [EC2.7.1.67], putative Get druggable targets OG5_128362 All targets in OG5_128362
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129656 All targets in OG5_129656
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta Get druggable targets OG5_129656 All targets in OG5_129656
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma japonicum Phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania mexicana phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Loa Loa (eye worm) phosphatidylinositol kinase Get druggable targets OG5_129656 All targets in OG5_129656
Leishmania infantum phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Cryptosporidium hominis phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma brucei gambiense phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_129656 All targets in OG5_129656
Plasmodium berghei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Echinococcus granulosus phosphatidylinositol 4 kinase beta Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium vivax phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 Get druggable targets OG5_128362 All targets in OG5_128362
Candida albicans phosphatidyl inositol kinase-like orf at the a mating type-like locus in C. albicans Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma congolense phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Onchocerca volvulus Get druggable targets OG5_129656 All targets in OG5_129656
Entamoeba histolytica phosphatidylinositol 4-kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania braziliensis phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta Get druggable targets OG5_129656 All targets in OG5_129656
Candida albicans phosphatidyl inositol kinase at the alpha mating type-like locus in C. albicans Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium knowlesi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Toxoplasma gondii 1-phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Candida albicans Phosphatidylinositol-4-kinase. Get druggable targets OG5_128362 All targets in OG5_128362
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_129656 All targets in OG5_129656
Trypanosoma brucei gambiense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta Get druggable targets OG5_129656 All targets in OG5_129656
Schistosoma mansoni phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Giardia lamblia Phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Echinococcus multilocularis Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma congolense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania mexicana phosphatidylinositol-kinase domain protein, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Echinococcus granulosus phosphatidylinositol 4 kinase alpha Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum Phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania major phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Candida albicans regulation of actin cytoskeletal organization Get druggable targets OG5_129656 All targets in OG5_129656
Leishmania infantum phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
Toxoplasma gondii phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Neospora caninum hypothetical protein Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma mansoni phosphatidylinositol 4-kinase type-II Get druggable targets OG5_129656 All targets in OG5_129656
Candida albicans Phosphatidylinositol-4-kinase. Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania donovani phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Onchocerca volvulus Get druggable targets OG5_129656 All targets in OG5_129656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma congolense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania donovani phosphatidylinositol-kinase domain protein, putative Get druggable targets OG5_128362 All targets in OG5_128362
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_129656 All targets in OG5_129656
Candida albicans regulation of actin cytoskeletal organization Get druggable targets OG5_129656 All targets in OG5_129656
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_129656 All targets in OG5_129656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma mansoni phosphatidylinositol 4-kinase Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania major phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania braziliensis phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127682 All targets in OG5_127682
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide Get druggable targets OG5_128362 All targets in OG5_128362
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta Get druggable targets OG5_129656 All targets in OG5_129656
Neospora caninum hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Plasmodium falciparum phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma japonicum expressed protein Get druggable targets OG5_128362 All targets in OG5_128362
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0261 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0165 0.5485 0.5485
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0062 0.0686 0.0205
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0068 0.0938 0.047
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0082 0.1597 1
Giardia lamblia Phosphatidylinositol 4-kinase 0.0068 0.0938 1
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0068 0.0938 0.0938
Echinococcus multilocularis nmda type glutamate receptor 0.0098 0.2343 0.2343
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0062 0.0686 0.0686
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0069 0.1008 0.1008
Echinococcus granulosus nmda type glutamate receptor 0.0098 0.2343 0.2343
Echinococcus multilocularis glutamate receptor 2 0.0058 0.0491 0.0491
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0261 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0062 0.0686 0.0205
Loa Loa (eye worm) acetylcholinesterase 1 0.0198 0.7024 0.6871
Echinococcus multilocularis glutamate receptor NMDA 0.0076 0.1335 0.1335
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0069 0.1008 0.1008
Loa Loa (eye worm) carboxylesterase 0.0198 0.7024 0.6871
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0082 0.1597 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0082 0.1597 0.1163
Loa Loa (eye worm) phosphatidylinositol 3 0.0261 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0165 0.5485 0.5485
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0068 0.0938 0.047
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0068 0.0938 0.2767
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0082 0.1597 1
Loa Loa (eye worm) phosphatidylinositol kinase 0.0261 1 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0092 0.2053 1
Schistosoma mansoni glutamate receptor NMDA 0.0165 0.5485 0.5252
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0686 0.0205
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0261 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0261 1 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0082 0.1597 1
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0082 0.1597 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0062 0.0686 0.0686
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0082 0.1597 0.1597
Echinococcus granulosus carboxylesterase 5A 0.0198 0.7024 0.7024
Schistosoma mansoni glutamate receptor NMDA 0.0145 0.4575 0.4294
Echinococcus multilocularis nmda type glutamate receptor 0.0087 0.1852 0.1852
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0082 0.1597 1
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0068 0.0938 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0069 0.1008 0.1008
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0062 0.0686 0.0686
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0686 0.0205
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0082 0.1597 0.1163
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0069 0.1008 0.1008
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0198 0.7024 0.6871
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0261 1 1
Onchocerca volvulus 0.0261 1 0.5
Echinococcus granulosus glutamate receptor 2 0.0069 0.1008 0.1008
Leishmania major phosphatidylinositol 4-kinase, putative 0.0068 0.0938 0.2767
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0062 0.0686 0.0686
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0068 0.0938 0.2767
Loa Loa (eye worm) phosphatidylinositol 3 0.0062 0.0686 0.0205
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0069 0.1008 0.1008
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0062 0.0686 0.0686
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0069 0.1008 0.1008
Echinococcus granulosus acetylcholinesterase 0.0198 0.7024 0.7024
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0068 0.0938 1
Echinococcus multilocularis carboxylesterase 5A 0.0198 0.7024 0.7024
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0062 0.0686 0.1296
Loa Loa (eye worm) hypothetical protein 0.0062 0.0686 0.0205
Echinococcus granulosus nmda type glutamate receptor 0.0087 0.1852 0.1852
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0068 0.0938 0.2767
Brugia malayi Carboxylesterase family protein 0.0198 0.7024 0.6871
Echinococcus multilocularis Zinc finger, PHD finger 0.0062 0.0686 0.0686
Echinococcus multilocularis acetylcholinesterase 0.0198 0.7024 0.7024
Echinococcus granulosus acetylcholinesterase 0.0198 0.7024 0.7024
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0069 0.1008 0.1008
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0082 0.1597 0.1163
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0062 0.0686 0.0205
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0261 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0068 0.0938 0.047
Echinococcus multilocularis 0.0068 0.0938 0.0938
Echinococcus multilocularis glutamate receptor 2 0.0069 0.1008 0.1008
Brugia malayi Carboxylesterase family protein 0.0198 0.7024 0.6871
Echinococcus multilocularis acetylcholinesterase 0.0198 0.7024 0.7024
Loa Loa (eye worm) phosphatidylinositol 3 0.0261 1 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.7024 0.6871
Onchocerca volvulus 0.0261 1 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0686 0.0205
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0082 0.1597 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.7024 0.6871
Echinococcus granulosus glutamate receptor NMDA 0.0076 0.1335 0.1335
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0082 0.1597 0.1597
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0069 0.1008 0.1008

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.2 uM Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the ATP binding site ChEMBL. 2165159
IC50 (binding) = 7.2 uM Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the ATP binding site ChEMBL. 2165159
Ki (binding) = 5 uM Binding affinity (Ki) against human phosphatidylinositol 4-kinase ChEMBL. 2165159
Ki (binding) = 5 uM Binding affinity (Ki) against human phosphatidylinositol 4-kinase ChEMBL. 2165159
Ki (binding) = 11 uM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 19282184
Ki (functional) > 30 uM Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity ChEMBL. 19282184
Ki (binding) > 100 uM Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells ChEMBL. 19282184
Ki (binding) > 100 uM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 19282184

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

2 literature references were collected for this gene.

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