Detailed information for compound 227561

Basic information

Technical information
  • TDR Targets ID: 227561
  • Name: 2-[benzyl-[6-(benzylamino)-9-propan-2-ylpurin -2-yl]amino]ethanol
  • MW: 416.519 | Formula: C24H28N6O
  • H donors: 2 H acceptors: 4 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(c1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)Cc1ccccc1
  • InChi: 1S/C24H28N6O/c1-18(2)30-17-26-21-22(25-15-19-9-5-3-6-10-19)27-24(28-23(21)30)29(13-14-31)16-20-11-7-4-8-12-20/h3-12,17-18,31H,13-16H2,1-2H3,(H,25,27,28)
  • InChiKey: WQDYUEZBAGTCIA-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[benzyl-[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]ethanol
  • 2-[benzyl-[6-(benzylamino)-9-isopropyl-2-purinyl]amino]ethanol
  • 2-[phenylmethyl-[6-(phenylmethylamino)-9-propan-2-yl-purin-2-yl]amino]ethanol
  • 2-[phenylmethyl-[6-(phenylmethylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
  • 2-[[9-isopropyl-6-(phenylmethylamino)purin-2-yl]-(phenylmethyl)amino]ethanol
  • 2-[[9-isopropyl-6-(phenylmethylamino)-2-purinyl]-(phenylmethyl)amino]ethanol
  • 2,6,9-Trisubstituted purine deriv. 11

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
Leishmania braziliensis cell division related protein kinase 2,cdc2-related 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
Trichomonas vaginalis CMGC family protein kinase 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
Entamoeba histolytica cell division protein kinase 2, putative 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
Theileria parva cell division control protein 2 related 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
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
Plasmodium knowlesi Cell division control protein 2 homolog 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
Echinococcus multilocularis 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
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative 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
Plasmodium yoelii cdc2-related kinase 2 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
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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Leishmania infantum cell division protein kinase 2,cdc2-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
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi cell division control protein 2 homolog 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
Echinococcus granulosus cyclin dependent 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
Toxoplasma gondii cell-cycle-associated protein kinase CDK, 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
Trichomonas vaginalis CMGC family protein 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
Trichomonas vaginalis CMGC family protein kinase 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
Echinococcus granulosus cyclin dependent kinase 1 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
Schistosoma mansoni serine/threonine protein 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
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase 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
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
Neospora caninum CMGC kinase, CDK family TgPK2, putative 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
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase 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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein 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
Leishmania donovani cdc2-related kinase 3, putative 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
Trypanosoma congolense cdc2-related kinase 1, 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 cruzi cdc2-related kinase 3 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
Trypanosoma cruzi cdc2-related kinase 3 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
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
Echinococcus multilocularis cyclin dependent 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

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
Chlamydia trachomatis sulfite reductase 0.0465 0.5568 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0753 1 0.5
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0288 0.2846 0.2833
Leishmania major cytochrome P450 reductase, putative 0.0667 0.8683 0.8681
Loa Loa (eye worm) hypothetical protein 0.0753 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0288 0.2846 0.2833
Treponema pallidum flavodoxin 0.0288 0.2846 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0379 0.4251 0.4241
Schistosoma mansoni diflavin oxidoreductase 0.0374 0.4163 0.4153
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0753 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0753 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0288 0.2846 1
Entamoeba histolytica type A flavoprotein, putative 0.0288 0.2846 1
Echinococcus multilocularis methionine synthase reductase 0.0465 0.5568 0.556
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0288 0.2846 0.2833
Leishmania major p450 reductase, putative 0.0753 1 1
Leishmania major hypothetical protein, conserved 0.0288 0.2846 0.2833
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0753 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0753 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0288 0.2846 1
Echinococcus granulosus methionine synthase reductase 0.0465 0.5568 0.556
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0753 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0288 0.2846 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0753 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0667 0.8683 0.8681
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0288 0.2846 0.2833
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0104 0.0017 0.0017
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0753 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0288 0.2846 1
Brugia malayi flavodoxin family protein 0.0288 0.2846 0.2833
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0753 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0465 0.5568 0.556
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0753 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0288 0.2846 0.2833
Giardia lamblia Nitric oxide synthase, inducible 0.0667 0.8683 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0374 0.4163 1
Brugia malayi FAD binding domain containing protein 0.0753 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0753 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0104 0.0017 0.0017
Trypanosoma cruzi p450 reductase, putative 0.0753 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0667 0.8683 0.8681
Giardia lamblia Hypothetical protein 0.0667 0.8683 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0465 0.5568 0.5568
Trichomonas vaginalis sulfite reductase, putative 0.0753 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0753 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0753 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0753 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0288 0.2846 0.2833
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0753 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0104 0.0017 0.0017
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0288 0.2846 0.2833
Brugia malayi FAD binding domain containing protein 0.0465 0.5568 0.556
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0288 0.2846 0.2833
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0753 1 1
Plasmodium vivax hypothetical protein, conserved 0.0288 0.2846 0.2833
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0753 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0288 0.2846 0.2846
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0288 0.2846 0.2833
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0288 0.2846 0.2833
Toxoplasma gondii flavodoxin domain-containing protein 0.0374 0.4163 1

Activities

Activity type Activity value Assay description Source Reference
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
IC50 (binding) = 8 uM Inhibitory activity against Cyclin-dependent kinase 5 ChEMBL. 11063606
IC50 (binding) = 8 uM Inhibitory activity against Cyclin-dependent kinase 5 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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