Detailed information for compound 1778230

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.601 | Formula: C26H33N9
  • H donors: 3 H acceptors: 4 LogP: 3.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCC(CC1)Nc1nc(NCc2ccc(cc2)n2cccn2)c2c(n1)n(cn2)C1CCCC1
  • InChi: 1S/C26H33N9/c27-19-8-10-20(11-9-19)31-26-32-24(23-25(33-26)34(17-29-23)21-4-1-2-5-21)28-16-18-6-12-22(13-7-18)35-15-3-14-30-35/h3,6-7,12-15,17,19-21H,1-2,4-5,8-11,16,27H2,(H2,28,31,32,33)
  • InChiKey: GGQBPDVGMBFDRL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin E1 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
Trypanosoma brucei cdc2-related 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
Babesia bovis cell division control protein 2, putative 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
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
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 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
Trichomonas vaginalis CMGC family protein kinase 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
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative 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
Plasmodium knowlesi Cell division control protein 2 homolog 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
Neospora caninum CMGC kinase, CDK family TgPK2, 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
Theileria parva cell division control protein 2 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
Echinococcus multilocularis cyclin dependent 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
Trypanosoma congolense cdc2-related kinase 3, 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
Entamoeba histolytica cell division protein kinase 2, 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
Leishmania mexicana cell division related 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
Leishmania donovani cdc2-related kinase 3, 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
Echinococcus multilocularis cyclin dependent kinase 1 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
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Trypanosoma cruzi cdc2-related 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
Trypanosoma cruzi cdc2-related 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 granulosus cyclin dependent 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
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative 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 3 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
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
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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 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
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein 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
Brugia malayi Protein kinase domain containing protein 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 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 brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative 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
Plasmodium vivax protein kinase Crk2 0.0052 0.001 0.5
Schistosoma mansoni carbonic anhydrase 0.3667 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2967 0.8067 0.8067
Brugia malayi cell division control protein 2 homolog 0.0052 0.001 0.0013
Mycobacterium ulcerans carbonic anhydrase 0.3667 1 1
Echinococcus multilocularis carbonic anhydrase 0.1414 0.3775 0.468
Leishmania major carbonic anhydrase-like protein 0.2967 0.8067 0.8065
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.001 0.0013
Echinococcus multilocularis muscleblind protein 0.0158 0.0303 0.0376
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.001 0.0013
Loa Loa (eye worm) hypothetical protein 0.1414 0.3775 0.468
Trichomonas vaginalis conserved hypothetical protein 0.1586 0.4248 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.001 0.0013
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1414 0.3775 0.468
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.001 0.001
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3667 1 0.5
Brugia malayi Protein kinase domain containing protein 0.0052 0.001 0.0013
Schistosoma mansoni carbonic anhydrase 0.1414 0.3775 0.3775
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.001 0.001
Brugia malayi Cyclin, N-terminal domain containing protein 0.029 0.0668 0.0829
Echinococcus multilocularis carbonic anhydrase II 0.2967 0.8067 1
Schistosoma mansoni hypothetical protein 0.1414 0.3775 0.3775
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2967 0.8067 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.001 0.0013
Echinococcus multilocularis carbonic anhydrase 0.1414 0.3775 0.468
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2967 0.8067 1
Toxoplasma gondii hypothetical protein 0.1414 0.3775 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2967 0.8067 1
Trypanosoma brucei carbonic anhydrase-like protein 0.2967 0.8067 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0009 0.0011
Brugia malayi Muscleblind-like protein 0.0158 0.0303 0.0376
Schistosoma mansoni carbonic anhydrase-related 0.1414 0.3775 0.3775
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1414 0.3775 0.468
Echinococcus granulosus carbonic anhydrase 0.1414 0.3775 0.468
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1414 0.3775 0.468
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.001 0.0013
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1414 0.3775 0.468
Schistosoma mansoni carbonic anhydrase-related 0.1414 0.3775 0.3775
Plasmodium falciparum carbonic anhydrase 0.1414 0.3775 1
Echinococcus granulosus cyclin dependent kinase 0.0052 0.001 0.0013
Loa Loa (eye worm) hypothetical protein 0.1414 0.3775 0.468
Echinococcus granulosus carbonic anhydrase II 0.2967 0.8067 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.001 0.0013
Echinococcus multilocularis carbonic anhydrase 0.1414 0.3775 0.468
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.001 0.0013
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2967 0.8067 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.001 0.0013
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2967 0.8067 0.8067
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1414 0.3775 0.468
Loa Loa (eye worm) hypothetical protein 0.1414 0.3775 0.468
Echinococcus granulosus carbonic anhydrase 0.1414 0.3775 0.468
Echinococcus granulosus carbonic anhydrase 0.1414 0.3775 0.468
Loa Loa (eye worm) hypothetical protein 0.0158 0.0303 0.0376
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.2081 0.5618 1
Echinococcus multilocularis muscleblind protein 1 0.0158 0.0303 0.0376
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2967 0.8067 1
Loa Loa (eye worm) cyclin domain-containing protein 0.029 0.0668 0.0829
Giardia lamblia Kinase, CMGC CDK 0.0052 0.001 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.2967 0.8067 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1414 0.3775 0.468
Leishmania major carbonic anhydrase family protein, putative 0.3667 1 1
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.001 0.0013
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.001 0.0013
Giardia lamblia Kinase, CMGC CDK 0.0052 0.001 0.5
Echinococcus granulosus muscleblind protein 0.0158 0.0303 0.0376
Loa Loa (eye worm) hypothetical protein 0.0158 0.0303 0.0376
Trichomonas vaginalis conserved hypothetical protein 0.1586 0.4248 1
Schistosoma mansoni carbonic anhydrase-related 0.1414 0.3775 0.3775

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 nM Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate ChEMBL. 23829517
IC50 (binding) = 58 nM Inhibition of human recombinant CDK1 ChEMBL. 23829517
IC50 (functional) = 0.17 uM Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs by calcein AM staining-based fluoroscence assay ChEMBL. 23829517
Inhibition (binding) Inhibition of CDK9-mediated RNA polymerase 2 phosphorylation at ser2 in human G361 cells at 300 nM after 24 hrs by immunoblotting analysis ChEMBL. 23829517
Inhibition (binding) Inhibition of CDK2/4-mediated retinoblastoma protein phosphorylation at ser780 in human G361 cells at 300 nM after 24 hrs by immunoblotting analysis ChEMBL. 23829517

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23829517

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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