Detailed information for compound 228622

Basic information

Technical information
  • TDR Targets ID: 228622
  • Name: 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]a mino]hexan-1-ol
  • MW: 382.503 | Formula: C21H30N6O
  • H donors: 3 H acceptors: 4 LogP: 4.06 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
  • InChi: 1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26)
  • InChiKey: IJWYETULEOLNIO-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]hexan-1-ol
  • 2-[[6-(benzylamino)-9-isopropyl-2-purinyl]amino]-1-hexanol
  • 2-[[6-(phenylmethylamino)-9-propan-2-yl-purin-2-yl]amino]hexan-1-ol
  • 2-[[6-(phenylmethylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-1-ol
  • 2-[[9-isopropyl-6-(phenylmethylamino)purin-2-yl]amino]hexan-1-ol
  • 2-[[9-isopropyl-6-(phenylmethylamino)-2-purinyl]amino]hexan-1-ol
  • 2,6,9-Trisubstituted purine deriv. 13

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin-dependent kinase 5 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 5 260 aa 307 aa 28.3 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 3 305 aa 303 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.0343 0.0521 0.0521
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0343 0.0521 0.124
Loa Loa (eye worm) hypothetical protein 0.0343 0.0521 0.0521
Plasmodium vivax protein kinase Crk2 0.0104 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.2031 0.4199 1
Loa Loa (eye worm) hypothetical protein 0.4693 1 1
Brugia malayi hypothetical protein 0.0343 0.0521 0.0521
Loa Loa (eye worm) hypothetical protein 0.0343 0.0521 0.0521
Echinococcus multilocularis acetylcholinesterase 0.2031 0.4199 1
Echinococcus multilocularis neuroligin 0.0343 0.0521 0.124
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0343 0.0521 0.124
Entamoeba histolytica cell division protein kinase 2, putative 0.0104 0 0.5
Giardia lamblia Kinase, CMGC CDK 0.0104 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0343 0.0521 0.5
Schistosoma mansoni acetylcholinesterase 0.0343 0.0521 0.124
Onchocerca volvulus 0.0343 0.0521 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0104 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0343 0.0521 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0343 0.0521 0.124
Loa Loa (eye worm) hypothetical protein 0.0343 0.0521 0.0521
Trypanosoma brucei C-8 sterol isomerase, putative 0.4693 1 1
Onchocerca volvulus 0.0343 0.0521 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0343 0.0521 1
Loa Loa (eye worm) hypothetical protein 0.0343 0.0521 0.0521
Echinococcus granulosus BC026374 protein S09 family 0.0343 0.0521 0.124
Onchocerca volvulus 0.0343 0.0521 0.5
Onchocerca volvulus 0.0343 0.0521 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0343 0.0521 0.5
Loa Loa (eye worm) hypothetical protein 0.0343 0.0521 0.0521
Echinococcus multilocularis carboxylesterase 5A 0.2031 0.4199 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0343 0.0521 0.124
Echinococcus granulosus acetylcholinesterase 0.2031 0.4199 1
Loa Loa (eye worm) hypothetical protein 0.2031 0.4199 0.4199
Echinococcus granulosus para nitrobenzyl esterase 0.0343 0.0521 0.124
Leishmania major C-8 sterol isomerase-like protein 0.4693 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2031 0.4199 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0343 0.0521 0.124
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0343 0.0521 0.124
Brugia malayi Carboxylesterase family protein 0.0343 0.0521 0.0521
Brugia malayi Carboxylesterase family protein 0.0343 0.0521 0.0521
Echinococcus multilocularis acetylcholinesterase 0.2031 0.4199 1
Brugia malayi Carboxylesterase family protein 0.2031 0.4199 0.4199
Echinococcus multilocularis para nitrobenzyl esterase 0.0343 0.0521 0.124
Loa Loa (eye worm) hypothetical protein 0.2399 0.5 0.5
Onchocerca volvulus 0.0343 0.0521 0.5
Brugia malayi Carboxylesterase family protein 0.2031 0.4199 0.4199
Mycobacterium ulcerans carboxylesterase, LipT 0.0343 0.0521 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.2031 0.4199 0.4199
Schistosoma mansoni neuroligin 3 (S09 family) 0.0343 0.0521 0.124
Loa Loa (eye worm) hypothetical protein 0.0343 0.0521 0.0521
Loa Loa (eye worm) carboxylesterase 0.0343 0.0521 0.0521
Trichomonas vaginalis spcc417.12 protein, putative 0.0343 0.0521 1
Plasmodium falciparum protein kinase 5 0.0104 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0104 0 0.5
Brugia malayi Carboxylesterase family protein 0.0343 0.0521 0.0521
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0343 0.0521 0.124
Loa Loa (eye worm) hypothetical protein 0.0343 0.0521 0.0521
Schistosoma mansoni gliotactin 0.0343 0.0521 0.124
Loa Loa (eye worm) carboxylesterase 0.2031 0.4199 0.4199
Echinococcus granulosus acetylcholinesterase 0.2031 0.4199 1
Loa Loa (eye worm) carboxylesterase 0.0343 0.0521 0.0521
Giardia lamblia Kinase, CMGC CDK 0.0104 0 0.5
Echinococcus granulosus neuroligin 0.0343 0.0521 0.124
Loa Loa (eye worm) hypothetical protein 0.2031 0.4199 0.4199
Trypanosoma cruzi C-8 sterol isomerase, putative 0.4693 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 uM Inhibitory activity against Cyclin-dependent kinase 5 ChEMBL. 11063606
IC50 (binding) = 2.3 uM Inhibitory activity against Cyclin-dependent kinase 5 ChEMBL. 11063606
IC50 (binding) = 2.5 uM Inhibition of Cyclin-dependent kinase 1 (CDK1) ChEMBL. 11063606
IC50 (binding) = 2.5 uM Inhibition of Cyclin-dependent kinase 1 (CDK1) ChEMBL. 11063606

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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