Detailed information for compound 309722

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.447 | Formula: C20H24F3N7
  • H donors: 3 H acceptors: 3 LogP: 3.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cnc2c1nc(N[C@@H]1CC[C@@H](CC1)N)nc2Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C20H24F3N7/c1-2-30-11-25-16-17(26-15-5-3-4-12(10-15)20(21,22)23)28-19(29-18(16)30)27-14-8-6-13(24)7-9-14/h3-5,10-11,13-14H,2,6-9,24H2,1H3,(H2,26,27,28,29)/t13-,14+
  • InChiKey: ITNUIFJLBYTNFE-OKILXGFUSA-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-dependent kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Leishmania infantum 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
Echinococcus multilocularis cyclin dependent kinase 5 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 brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein 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
Echinococcus multilocularis cyclin dependent kinase 1 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
Neospora caninum CMGC kinase, CDK family TgPK2, 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 braziliensis cell division protein kinase 2,cdc2-related 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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein 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
Echinococcus granulosus cyclin dependent 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
Schistosoma mansoni serine/threonine 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
Trypanosoma cruzi 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
Plasmodium falciparum protein kinase 5 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
Echinococcus granulosus cyclin dependent kinase 5 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
Trichomonas vaginalis CMGC family protein kinase 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
Giardia lamblia Kinase, CMGC CDK 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
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
Babesia bovis cell division control protein 2, putative 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 yoelii cdc2-related kinase 2 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 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
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
Theileria parva cell division control protein 2 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
Leishmania braziliensis cell division related 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
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
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
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
Echinococcus multilocularis cyclin dependent 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
Echinococcus multilocularis cyclin dependent kinase 1 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
Trypanosoma cruzi cdc2-related kinase 1 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 japonicum ko:K02090 cyclin-dependent kinase 5, 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
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.0606 0.0688
Schistosoma mansoni amine oxidase 0.0097 0.1219 0.121
Trypanosoma brucei cdc2-related kinase 3 0.0052 0.0606 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0097 0.1219 1
Brugia malayi Protein kinase c protein 2 0.0046 0.052 0.4214
Loa Loa (eye worm) hypothetical protein 0.0097 0.1219 1
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0606 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.0606 0.4925
Echinococcus granulosus Protein kinase C brain isozyme 0.0054 0.0631 0.0717
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0738 1 1
Echinococcus granulosus protein kinase C gamma type 0.0048 0.0551 0.0624
Brugia malayi cell division control protein 2 homolog 0.0052 0.0606 0.4925
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0631 0.0621
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0606 0.0596
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0097 0.1219 1
Echinococcus multilocularis 0.0097 0.1219 0.121
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0016 0.0107 0.0802
Schistosoma mansoni amine oxidase 0.0097 0.1219 0.121
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Echinococcus granulosus protoporphyrinogen oxidase 0.0641 0.867 1
Echinococcus multilocularis serine threonine protein kinase 0.0048 0.0551 0.0541
Plasmodium vivax hypothetical protein, conserved 0.0097 0.1219 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0606 0.0596
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0606 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0606 0.0596
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.0606 0.0688
Echinococcus multilocularis protein kinase c epsilon type 0.0016 0.0107 0.0097
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0097 0.1219 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0493 0.3993
Brugia malayi hypothetical protein 0.0097 0.1219 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1219 1
Schistosoma mansoni atypical protein kinase C 0.0015 0.009 0.008
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0097 0.1219 0.121
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0097 0.1219 1
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.0606 0.0688
Brugia malayi amine oxidase, flavin-containing family protein 0.0097 0.1219 1
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Echinococcus multilocularis RNA directed DNA polymerase 0.0038 0.0413 0.0403
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0606 0.4925
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0606 1
Schistosoma mansoni serine/threonine protein kinase 0.0016 0.0107 0.0097
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0631 0.0621
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0641 0.867 1
Trypanosoma brucei cdc2-related kinase 1 0.0052 0.0606 1
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0054 0.0631 0.0621
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0606 0.0596
Echinococcus granulosus cyclin dependent kinase 0.0052 0.0606 0.0688
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.004 0.0439 0.355
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0097 0.1219 1
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Plasmodium falciparum protoporphyrinogen oxidase 0.0097 0.1219 1
Leishmania major UDP-galactopyranose mutase 0.0097 0.1219 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0738 1 1
Echinococcus granulosus protein kinase c epsilon type 0.0016 0.0107 0.0112
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.0606 0.0596
Echinococcus multilocularis protoporphyrinogen oxidase 0.0738 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0606 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0097 0.1219 0.1396
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0738 1 0.5
Brugia malayi Protein kinase domain containing protein 0.0052 0.0606 0.4925
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0038 0.0413 0.0403
Loa Loa (eye worm) hypothetical protein 0.0097 0.1219 1
Toxoplasma gondii histone lysine-specific demethylase 0.0097 0.1219 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0596 0.4842
Loa Loa (eye worm) hypothetical protein 0.0097 0.1219 1
Brugia malayi SWIRM domain containing protein 0.0097 0.1219 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1219 1
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.0606 0.0596
Echinococcus granulosus lysine specific histone demethylase 1A 0.0097 0.1219 0.1396
Trypanosoma cruzi UDP-galactopyranose mutase 0.0097 0.1219 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0606 1
Echinococcus granulosus protein kinase c iota type 0.0015 0.009 0.0093
Plasmodium vivax hypothetical protein, conserved 0.0097 0.1219 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0606 0.4925
Loa Loa (eye worm) hypothetical protein 0.0038 0.0413 0.3329
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0606 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1219 1
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166
Echinococcus granulosus RNA directed DNA polymerase 0.0038 0.0413 0.0465
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0606 1
Brugia malayi protein kinase C II. 0.0016 0.0107 0.0802
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0606 0.4925
Trypanosoma cruzi UDP-galactopyranose mutase 0.0097 0.1219 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0097 0.1219 0.121
Echinococcus multilocularis protein kinase c iota type 0.0015 0.009 0.008
Onchocerca volvulus 0.0097 0.1219 0.5
Trichomonas vaginalis AGC family protein kinase 0.0009 0.001 0.0166

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.29 uM Inhibitory activity of the compound against cyclin-dependent kinase 1 (CDK1) was determined ChEMBL. 9990463
IC50 (binding) = 0.29 uM Inhibitory activity of the compound against cyclin-dependent kinase 1 (CDK1) was determined ChEMBL. 9990463

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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