Detailed information for compound 1778225

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.626 | Formula: C29H34FN7
  • H donors: 3 H acceptors: 3 LogP: 5.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCC(CC1)Nc1nc(NCc2ccc(cc2)c2cccc(c2)F)c2c(n1)n(cn2)C1CCCC1
  • InChi: 1S/C29H34FN7/c30-22-5-3-4-21(16-22)20-10-8-19(9-11-20)17-32-27-26-28(37(18-33-26)25-6-1-2-7-25)36-29(35-27)34-24-14-12-23(31)13-15-24/h3-5,8-11,16,18,23-25H,1-2,6-7,12-15,17,31H2,(H2,32,34,35,36)
  • InChiKey: FGRGIHMOYXKHQO-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
Leishmania braziliensis cell division related 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Trypanosoma congolense cdc2-related kinase 1, putative 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
Echinococcus granulosus 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
Trypanosoma congolense cdc2-related kinase 3, 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
Echinococcus multilocularis cyclin dependent kinase 5 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
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_133273 All targets in OG5_133273
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
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
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
Neospora caninum CMGC kinase, CDK family TgPK2, 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
Schistosoma japonicum ko:K02087 cyclin-dependent 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
Trichomonas vaginalis CMGC family 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) hypothetical 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
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
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 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
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase 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 3 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
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
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
Loa Loa (eye worm) CMGC/CDK/CDK5 protein 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
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
Echinococcus multilocularis cyclin dependent 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
Plasmodium berghei cdc2-related kinase 2 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
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
Echinococcus granulosus cyclin dependent 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
Plasmodium falciparum protein 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
Brugia malayi cell division control protein 2 homolog 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
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
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
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3642 1 1
Echinococcus multilocularis phosphoglycerate mutase 0.0061 0.0028 0.0026
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0061 0.0028 0.5
Onchocerca volvulus 0.3642 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0061 0.0028 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3642 1 1
Mycobacterium leprae conserved hypothetical protein 0.0061 0.0028 0.5
Loa Loa (eye worm) phosphoglycerate mutase 0.0061 0.0028 0.0028
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0061 0.0028 0.5
Mycobacterium leprae conserved hypothetical protein 0.0061 0.0028 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0061 0.0028 1
Giardia lamblia Hypothetical protein 0.2149 0.5843 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0061 0.0028 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0061 0.0028 1
Trypanosoma brucei Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative 0.0061 0.0028 0.0026
Trypanosoma brucei phosphoglycerate mutase, putative 0.0061 0.0028 0.0026
Schistosoma mansoni hypothetical protein 0.0061 0.0028 0.0026
Schistosoma mansoni hypothetical protein 0.0061 0.0028 0.0026
Loa Loa (eye worm) hypothetical protein 0.3642 1 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0028 0.0028
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0061 0.0028 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0061 0.0028 0.5
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0061 0.0028 0.0026
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.358 0.9829 0.9829
Leishmania major glycerolphosphate mutase, putative 0.0061 0.0028 0.0026
Echinococcus multilocularis phosphoglycerate mutase 0.0061 0.0028 0.0026
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1554 0.4185 0.4184
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0061 0.0028 0.0026
Schistosoma mansoni 6-phosphofructokinase 0.3642 1 1
Schistosoma mansoni hypothetical protein 0.0061 0.0028 0.0026
Schistosoma mansoni hypothetical protein 0.0061 0.0028 0.0026
Schistosoma mansoni phosphoglycerate mutase 0.0061 0.0028 0.0026
Echinococcus granulosus phosphoglycerate mutase 0.0061 0.0028 0.0026
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0061 0.0028 0.0026
Brugia malayi phosphoglycerate mutase family protein 0.0061 0.0028 0.0394
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1554 0.4185 0.4184
Loa Loa (eye worm) hypothetical protein 0.358 0.9829 0.9829
Echinococcus granulosus phosphoglycerate mutase 0.0061 0.0028 0.0026
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Brugia malayi Cyclin, N-terminal domain containing protein 0.029 0.0665 1
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Leishmania major hypothetical protein, conserved 0.0061 0.0028 0.0026
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0061 0.0028 0.0026
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.358 0.9829 0.9829
Toxoplasma gondii phosphoglycerate mutase family protein 0.0061 0.0028 1
Entamoeba histolytica phosphoglycerate mutase family protein. putative 0.0061 0.0028 0.0045
Echinococcus multilocularis phosphoglycerate mutase 0.0061 0.0028 0.0026
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Plasmodium vivax phosphoglycerate mutase, putative 0.0061 0.0028 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.0061 0.0028 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0061 0.0028 0.0045
Plasmodium vivax phosphoglucomutase-2, putative 0.0061 0.0028 1
Leishmania major phosphoglycerate mutase protein, putative 0.0061 0.0028 0.0026
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0061 0.0028 0.0026
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3642 1 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0028 0.0028
Echinococcus multilocularis phosphoglycerate mutase 0.0061 0.0028 0.0026
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0028 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0061 0.0028 0.0045
Echinococcus multilocularis phosphoglycerate mutase 0.0061 0.0028 0.0026
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0061 0.0028 0.0026
Leishmania major phosphoglycerate mutase family member 5, putative 0.0061 0.0028 0.0026
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3642 1 1
Plasmodium falciparum phosphoglucomutase-2 0.0061 0.0028 1
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0061 0.0028 0.5
Loa Loa (eye worm) cyclin domain-containing protein 0.029 0.0665 0.0665
Leishmania major hypothetical protein, conserved 0.0061 0.0028 0.0026
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0002 0.0002
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Schistosoma mansoni hypothetical protein 0.0061 0.0028 0.0026
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0061 0.0028 0.0026
Mycobacterium ulcerans hypothetical protein 0.2149 0.5843 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0061 0.0028 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0002 0.0002
Toxoplasma gondii phosphoglycerate mutase family protein 0.0061 0.0028 1
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0061 0.0028 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0028 0.0028
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0028 1
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0061 0.0028 0.5
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0061 0.0028 0.0026
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0061 0.0028 0.5
Brugia malayi UBASH3A protein homolog 0.0061 0.0028 0.0394
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.358 0.9829 0.9829
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0061 0.0028 0.5
Giardia lamblia Hypothetical protein 0.2149 0.5843 1
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0061 0.0028 0.0026
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.3642 1 1
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0061 0.0028 0.0026
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0061 0.0028 0.0026
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0061 0.0028 1
Echinococcus granulosus phosphoglycerate mutase 0.0061 0.0028 0.0026
Leishmania major fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein 0.0061 0.0028 0.0026
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Schistosoma mansoni phosphoglycerate mutase 0.0061 0.0028 0.0026
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1554 0.4185 0.4184
Loa Loa (eye worm) hypothetical protein 0.0061 0.0028 0.0028
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0061 0.0028 0.5
Schistosoma mansoni hypothetical protein 0.0061 0.0028 0.0026
Leishmania major phosphoglycerate mutase, putative 0.0061 0.0028 0.0026
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0061 0.0028 0.0026
Mycobacterium leprae conserved hypothetical protein 0.0061 0.0028 0.5
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Echinococcus multilocularis phosphoglycerate mutase 0.0061 0.0028 0.0026
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0061 0.0028 0.5
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0061 0.0028 0.0026
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0061 0.0028 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0061 0.0028 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0061 0.0028 0.0394
Trypanosoma brucei glycerolphosphate mutase, putative 0.0061 0.0028 0.0026
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.358 0.9829 0.9829
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1554 0.4185 0.4184
Trypanosoma brucei phosphoglycerate mutase protein, putative 0.0061 0.0028 0.0026
Mycobacterium tuberculosis Conserved protein 0.0061 0.0028 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0061 0.0028 1
Treponema pallidum phosphoglyceromutase 0.0061 0.0028 0.5
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0061 0.0028 0.0026
Mycobacterium tuberculosis Conserved protein 0.0061 0.0028 0.5
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0061 0.0028 0.0026
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2149 0.5843 1
Mycobacterium leprae probable isochorismate synthase EntC 0.0061 0.0028 0.5
Leishmania major hypothetical protein, conserved 0.0061 0.0028 0.0026
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2149 0.5843 1
Echinococcus granulosus phosphoglycerate mutase 0.0061 0.0028 0.0026
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0061 0.0028 1
Leishmania major hypothetical protein, unknown function 0.0061 0.0028 0.0026
Echinococcus granulosus phosphoglycerate mutase 0.0061 0.0028 0.0026
Loa Loa (eye worm) hypothetical protein 0.2088 0.5672 0.5672
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0061 0.0028 0.0026
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0061 0.0028 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33.5 nM Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate ChEMBL. 23829517
IC50 (binding) = 422 nM Inhibition of human recombinant CDK1 ChEMBL. 23829517
IC50 (functional) = 0.445 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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