Detailed information for compound 1821937

Basic information

Technical information
  • TDR Targets ID: 1821937
  • Name: [(2R)-1-[9-propan-2-yl-6-[[4-(trifluoromethyl )phenyl]methylamino]purin-2-yl]pyrrolidin-2-y l]methanol
  • MW: 434.458 | Formula: C21H25F3N6O
  • H donors: 2 H acceptors: 4 LogP: 3.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1CCCN1c1nc(NCc2ccc(cc2)C(F)(F)F)c2c(n1)n(cn2)C(C)C
  • InChi: 1S/C21H25F3N6O/c1-13(2)30-12-26-17-18(25-10-14-5-7-15(8-6-14)21(22,23)24)27-20(28-19(17)30)29-9-3-4-16(29)11-31/h5-8,12-13,16,31H,3-4,9-11H2,1-2H3,(H,25,27,28)/t16-/m1/s1
  • InChiKey: HTCAEWAQOMTHDW-MRXNPFEDSA-N  

Network

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Synonyms

  • [(2R)-1-[9-isopropyl-6-[[4-(trifluoromethyl)phenyl]methylamino]purin-2-yl]pyrrolidin-2-yl]methanol
  • [(2R)-1-[9-isopropyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-2-purinyl]-2-pyrrolidinyl]methanol
  • [(2R)-1-[9-isopropyl-6-[[4-(trifluoromethyl)benzyl]amino]purin-2-yl]pyrrolidin-2-yl]methanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Echinococcus multilocularis cyclin dependent kinase 1 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
Entamoeba histolytica cell division protein kinase 2, putative 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
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, 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
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
Trypanosoma cruzi cdc2-related kinase 3 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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 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
Plasmodium vivax protein kinase Crk2 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 cruzi cdc2-related kinase 1 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
Leishmania infantum cell division related protein kinase 2,cdc2-related 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
Giardia lamblia Kinase, CMGC CDK 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
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
Schistosoma mansoni serine/threonine 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 multilocularis cyclin dependent kinase 1 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
Plasmodium yoelii 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
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase 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
Echinococcus multilocularis cyclin dependent kinase 5 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
Trichomonas vaginalis CMGC family protein kinase 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
Loa Loa (eye worm) hypothetical protein 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
Entamoeba histolytica cell division protein kinase 2, putative 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
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like 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
Leishmania mexicana cell division protein kinase 2,cdc2-related 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
Leishmania major cell division related 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
Theileria parva cell division control protein 2 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
Trypanosoma cruzi cdc2-related kinase 1 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
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
Toxoplasma gondii cell-cycle-associated protein kinase CDK, 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
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
Neospora caninum CMGC kinase, CDK family TgPK2, putative 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
Echinococcus multilocularis cyclin dependent 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
Brugia malayi cell division control protein 2 homolog 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 3 305 aa 303 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Niemann Pick C1 protein 0.0831 0.3963 0.3961
Schistosoma mansoni patched 1 0.0831 0.3963 0.3961
Schistosoma mansoni hypothetical protein 0.0193 0.072 0.0717
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0947 0.4552 1
Schistosoma mansoni hypothetical protein 0.0193 0.072 0.0717
Echinococcus multilocularis protein patched 0.0831 0.3963 0.3961
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2019 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0831 0.3963 0.8704
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2019 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0003 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0947 0.4552 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2019 1 1
Loa Loa (eye worm) hypothetical protein 0.2019 1 1
Echinococcus granulosus geminin 0.0193 0.072 0.0717
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2019 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0831 0.3963 0.3961
Echinococcus multilocularis sterol regulatory element binding protein 0.0831 0.3963 0.3961
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0003 0.0003
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0003 0.0003
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2019 1 0.5
Echinococcus multilocularis protein dispatched 1 0.0831 0.3963 0.3961
Plasmodium vivax protein kinase Crk2 0.0052 0.0003 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0003 0.0003
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0947 0.4552 1
Echinococcus granulosus sterol regulatory element binding protein 0.0831 0.3963 0.3961
Brugia malayi CHE-14 protein 0.0831 0.3963 0.3961
Echinococcus granulosus Protein patched homolog 1 0.0831 0.3963 0.3961
Echinococcus multilocularis geminin 0.0193 0.072 0.0717
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0831 0.3963 0.3961
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0003 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0831 0.3963 0.3963
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0947 0.4552 1
Plasmodium falciparum protein kinase 5 0.0052 0.0003 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2019 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.0003 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2019 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2019 1 1
Loa Loa (eye worm) hypothetical protein 0.0831 0.3963 0.3963

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 uM Inhibition of cyclin-dependent kinase 1 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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