Detailed information for compound 229885

Basic information

Technical information
  • TDR Targets ID: 229885
  • Name: N-benzyl-2-chloro-9-methylpurin-6-amine
  • MW: 273.721 | Formula: C13H12ClN5
  • H donors: 1 H acceptors: 3 LogP: 2.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1nc(NCc2ccccc2)c2c(n1)n(C)cn2
  • InChi: 1S/C13H12ClN5/c1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,17,18)
  • InChiKey: QNKNBVBQFILDGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-2-chloro-9-methyl-purin-6-amine
  • N-benzyl-2-chloro-9-methyl-6-purinamine
  • 2-chloro-9-methyl-N-(phenylmethyl)purin-6-amine
  • benzyl-(2-chloro-9-methyl-purin-6-yl)amine

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
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
Trichomonas vaginalis CMGC family protein kinase 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 brucei cdc2-related kinase 3 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 multilocularis cyclin dependent kinase 1 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
Trypanosoma cruzi cdc2-related kinase 1 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 granulosus cyclin dependent 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
Cryptosporidium hominis cdc2-like protein 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
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 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
Trypanosoma cruzi cdc2-related kinase 3 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
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
Echinococcus granulosus cyclin dependent kinase 5 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 braziliensis cell division related 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
Trypanosoma cruzi cdc2-related kinase 3 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
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 granulosus 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
Giardia lamblia Kinase, CMGC CDK 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
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
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, 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
Entamoeba histolytica cell division protein kinase 2, 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
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
Loa Loa (eye worm) CMGC/CDK/CDK5 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
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
Echinococcus multilocularis cyclin dependent 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
Schistosoma mansoni serine/threonine protein 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 protein kinase 2,cdc2-related 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
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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0334 0.0421 0.1311
Onchocerca volvulus Protein ultraspiracle homolog 0.0334 0.0421 0.1072
Brugia malayi hypothetical protein 0.0188 0.0029 0.0091
Echinococcus multilocularis 0.0188 0.0029 0.0031
Brugia malayi amine oxidase, flavin-containing family protein 0.0188 0.0029 0.0091
Echinococcus multilocularis FTZ F1 alpha 0.0334 0.0421 0.0441
Schistosoma mansoni retinoic acid receptor RXR 0.3925 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0188 0.0029 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0188 0.0029 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0334 0.0421 0.0421
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0334 0.0421 0.1311
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0334 0.0421 0.1311
Onchocerca volvulus 0.0334 0.0421 0.1072
Loa Loa (eye worm) hypothetical protein 0.0188 0.0029 0.0091
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0334 0.0421 0.0441
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0334 0.0421 0.0441
Plasmodium vivax hypothetical protein, conserved 0.0188 0.0029 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0334 0.0421 0.0421
Plasmodium vivax hypothetical protein, conserved 0.0188 0.0029 0.5
Schistosoma mansoni coup transcription factor 0.0334 0.0421 0.0421
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0334 0.0421 0.1311
Brugia malayi SWIRM domain containing protein 0.0188 0.0029 0.0091
Loa Loa (eye worm) hypothetical protein 0.0188 0.0029 0.0091
Brugia malayi nuclear hormone receptor 0.1379 0.3207 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0334 0.0421 0.0441
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0334 0.0421 0.1311
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0334 0.0421 0.1311
Brugia malayi ecdysteroid receptor 0.0334 0.0421 0.1311
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0334 0.0421 0.0421
Loa Loa (eye worm) hypothetical protein 0.0188 0.0029 0.0091
Leishmania major UDP-galactopyranose mutase 0.0188 0.0029 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0334 0.0421 0.0421
Brugia malayi nuclear hormone receptor 0.0334 0.0421 0.1311
Onchocerca volvulus Bile acid receptor homolog 0.0334 0.0421 0.1072
Schistosoma mansoni thyroid hormone receptor 0.0334 0.0421 0.0421
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0188 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0188 0.0029 0.0091
Loa Loa (eye worm) hypothetical protein 0.0188 0.0029 0.0091
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0334 0.0421 0.1311
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0334 0.0421 0.0421
Loa Loa (eye worm) steroid hormone receptor 0.0334 0.0421 0.1311
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0334 0.0421 0.1311
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2663 0.6633 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0334 0.0421 0.0441
Schistosoma mansoni amine oxidase 0.0188 0.0029 0.0029
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0334 0.0421 0.0421
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0188 0.0029 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0334 0.0421 0.1311
Schistosoma mansoni amine oxidase 0.0188 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0334 0.0421 0.1311
Echinococcus multilocularis ecdysone induced protein 78C 0.0334 0.0421 0.0441
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0334 0.0421 0.1311
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0188 0.0029 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0334 0.0421 0.0421
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0188 0.0029 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0334 0.0421 0.1311
Brugia malayi nuclear receptor NHR-88 0.0334 0.0421 0.1311
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0334 0.0421 0.1311
Schistosoma mansoni nuclear hormone receptor 0.0334 0.0421 0.0421
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2663 0.6633 1
Loa Loa (eye worm) hypothetical protein 0.1221 0.2787 0.8689
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0334 0.0421 0.0441
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.2475 0.6133 1
Schistosoma mansoni thyroid hormone receptor 0.0334 0.0421 0.0421
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Echinococcus multilocularis thyroid hormone receptor alpha 0.0334 0.0421 0.0441
Loa Loa (eye worm) hypothetical protein 0.0188 0.0029 0.0091
Echinococcus granulosus ecdysone induced protein 78C 0.0334 0.0421 0.0421
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0188 0.0029 0.0031
Echinococcus granulosus FTZ F1 alpha 0.0334 0.0421 0.0421
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0334 0.0421 0.1311
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0334 0.0421 0.1311
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0334 0.0421 0.1311
Toxoplasma gondii histone lysine-specific demethylase 0.0188 0.0029 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0188 0.0029 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0334 0.0421 0.1311
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0188 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Brugia malayi photoreceptor-specific nuclear receptor 0.0334 0.0421 0.1311
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0188 0.0029 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0334 0.0421 0.0421
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0188 0.0029 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0334 0.0421 0.1311
Echinococcus granulosus lysine specific histone demethylase 1A 0.0188 0.0029 0.0029
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0334 0.0421 0.0441
Echinococcus multilocularis protoporphyrinogen oxidase 0.0188 0.0029 0.0031
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0334 0.0421 0.0421
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0334 0.0421 0.0421
Brugia malayi Nuclear hormone receptor-like 1 0.0334 0.0421 0.1311
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0334 0.0421 0.0421
Echinococcus granulosus lysine specific histone demethylase 1A 0.0188 0.0029 0.0029
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1379 0.3207 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0334 0.0421 0.0421
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0334 0.0421 0.1311
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Loa Loa (eye worm) hypothetical protein 0.0334 0.0421 0.1311
Brugia malayi Steroid receptor seven-up type 2 0.0334 0.0421 0.1311
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.3749 0.9529 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1555 0.3678 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0334 0.0421 0.0421
Schistosoma mansoni RAR-like nuclear receptor 0.0334 0.0421 0.0421
Trypanosoma cruzi UDP-galactopyranose mutase 0.0188 0.0029 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0188 0.0029 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0334 0.0421 0.1311
Brugia malayi steroid hormone receptor 0.0334 0.0421 0.1311

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 uM Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis. ChEMBL. 9046330
IC50 (binding) = 12 uM Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis. ChEMBL. 9046330

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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