Detailed information for compound 1778239

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.651 | Formula: C26H32N8S
  • H donors: 3 H acceptors: 4 LogP: 4.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCC(CC1)Nc1nc(NCc2ccc(nc2)c2ccsc2)c2c(n1)n(cn2)C1CCCC1
  • InChi: 1S/C26H32N8S/c27-19-6-8-20(9-7-19)31-26-32-24(23-25(33-26)34(16-30-23)21-3-1-2-4-21)29-14-17-5-10-22(28-13-17)18-11-12-35-15-18/h5,10-13,15-16,19-21H,1-4,6-9,14,27H2,(H2,29,31,32,33)
  • InChiKey: ZSROOGUOHWKJKB-UHFFFAOYSA-N  

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-dependent kinase 3 Starlite/ChEMBL References
Homo sapiens cyclin E1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine 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
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 multilocularis 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
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Neospora caninum CMGC kinase, CDK family TgPK2, putative 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
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 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/CDK5 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
Echinococcus granulosus cyclin dependent kinase 5 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
Leishmania major cell division protein kinase 2,cdc2-related 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
Trypanosoma congolense cdc2-related kinase 3, 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Leishmania mexicana cell division related 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
Theileria parva cell division control protein 2 related 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
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 1, putative 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 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
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Trypanosoma cruzi cdc2-related kinase 3 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 cruzi cdc2-related kinase 1 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 granulosus 5'partial|cyclin dependent kinase 1 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:K02087 cyclin-dependent 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
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
Leishmania donovani cell division protein kinase 2 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
Schistosoma mansoni serine/threonine protein 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
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
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 3 305 aa 303 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1829 0.7833 0.7833
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.0035 0.0044
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0035 0.0044
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1829 0.7833 1
Echinococcus multilocularis carbonic anhydrase 0.0861 0.3583 0.4575
Loa Loa (eye worm) hypothetical protein 0.0861 0.3583 0.4575
Echinococcus granulosus carbonic anhydrase II 0.1829 0.7833 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.0035 0.0044
Echinococcus granulosus cyclin dependent kinase 0.0052 0.0035 0.0044
Schistosoma mansoni carbonic anhydrase-related 0.0861 0.3583 0.3583
Plasmodium falciparum carbonic anhydrase 0.0861 0.3583 1
Trichomonas vaginalis conserved hypothetical protein 0.1004 0.4214 1
Schistosoma mansoni carbonic anhydrase-related 0.0861 0.3583 0.3583
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0035 0.0044
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0035 0.5
Echinococcus granulosus muscleblind protein 0.0144 0.0439 0.0561
Loa Loa (eye worm) hypothetical protein 0.0144 0.0439 0.0561
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.0035 0.0044
Leishmania major carbonic anhydrase family protein, putative 0.2322 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1829 0.7833 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0861 0.3583 0.4575
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0035 0.5
Echinococcus multilocularis muscleblind protein 1 0.0144 0.0439 0.0561
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1829 0.7833 1
Loa Loa (eye worm) cyclin domain-containing protein 0.029 0.108 0.1379
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1318 0.5592 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0439 0.0561
Echinococcus granulosus carbonic anhydrase 0.0861 0.3583 0.4575
Echinococcus granulosus carbonic anhydrase 0.0861 0.3583 0.4575
Loa Loa (eye worm) hypothetical protein 0.0861 0.3583 0.4575
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0861 0.3583 0.4575
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0035 0.0035
Brugia malayi Cyclin, N-terminal domain containing protein 0.029 0.108 0.1379
Schistosoma mansoni carbonic anhydrase 0.0861 0.3583 0.3583
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.2322 1 0.5
Brugia malayi Protein kinase domain containing protein 0.0052 0.0035 0.0044
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0035 0.0035
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0861 0.3583 0.4575
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0035 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.1004 0.4214 1
Loa Loa (eye worm) hypothetical protein 0.0861 0.3583 0.4575
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.0035 0.0044
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0035 0.0044
Echinococcus multilocularis muscleblind protein 0.0144 0.0439 0.0561
Leishmania major carbonic anhydrase-like protein 0.1829 0.7833 0.7826
Mycobacterium ulcerans carbonic anhydrase 0.2322 1 1
Echinococcus multilocularis carbonic anhydrase 0.0861 0.3583 0.4575
Brugia malayi cell division control protein 2 homolog 0.0052 0.0035 0.0044
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1829 0.7833 0.7833
Plasmodium vivax protein kinase Crk2 0.0052 0.0035 0.5
Schistosoma mansoni carbonic anhydrase 0.2322 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0861 0.3583 0.4575
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.0035 0.0044
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0861 0.3583 0.4575
Echinococcus granulosus carbonic anhydrase 0.0861 0.3583 0.4575
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0861 0.3583 0.4575
Schistosoma mansoni carbonic anhydrase-related 0.0861 0.3583 0.3583
Brugia malayi Muscleblind-like protein 0.0144 0.0439 0.0561
Trypanosoma brucei carbonic anhydrase-like protein 0.1829 0.7833 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1829 0.7833 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0032 0.0041
Toxoplasma gondii hypothetical protein 0.0861 0.3583 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1829 0.7833 1
Schistosoma mansoni hypothetical protein 0.0861 0.3583 0.3583
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0035 0.0044
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1829 0.7833 1
Echinococcus multilocularis carbonic anhydrase 0.0861 0.3583 0.4575
Echinococcus multilocularis carbonic anhydrase II 0.1829 0.7833 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 nM Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate ChEMBL. 23829517
IC50 (binding) = 169 nM Inhibition of human recombinant CDK1 ChEMBL. 23829517
IC50 (functional) = 0.075 uM Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs by calcein AM staining-based fluoroscence assay 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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