Detailed information for compound 458595

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.508 | Formula: C26H23N7
  • H donors: 3 H acceptors: 4 LogP: 4.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NCc1cccc2c1nc([nH]2)c1n[nH]c2c1cc(cn2)c1cncc2c1cccc2)C
  • InChi: 1S/C26H23N7/c1-15(2)28-12-17-7-5-9-22-23(17)31-26(30-22)24-20-10-18(13-29-25(20)33-32-24)21-14-27-11-16-6-3-4-8-19(16)21/h3-11,13-15,28H,12H2,1-2H3,(H,30,31)(H,29,32,33)
  • InChiKey: NTRCIHPFGKPYRR-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-dependent kinase 3 Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
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
Trypanosoma congolense 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
Leishmania major cell division related protein kinase 2,cdc2-related 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
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, 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
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Plasmodium berghei cdc2-related kinase 2 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
Leishmania donovani cdc2-related kinase 3, 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
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Giardia lamblia Kinase, CMGC CDK 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 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 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
Echinococcus multilocularis cyclin dependent 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
Trypanosoma congolense cdc2-related kinase 1, 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
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 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
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
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 parvum Cdc2-like CDK2/CDC28 like protein kinase 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
Brugia malayi Protein kinase domain containing protein 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Trypanosoma cruzi cdc2-related kinase 3 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
Loa Loa (eye worm) hypothetical protein 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
Cryptosporidium hominis cdc2-like 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
Loa Loa (eye worm) CMGC/CDK/CDK5 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
Trichomonas vaginalis CMGC family 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 infantum 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 granulosus cyclin dependent 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
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related 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
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
Toxoplasma gondii cell-cycle-associated protein kinase CDK, 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
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) hypothetical protein 0.0011 0.0225 0.0225
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0225 0.0225
Treponema pallidum thymidylate kinase (tmk) 0.0215 1 0.5
Plasmodium vivax thymidylate kinase, putative 0.0215 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.04 0.04
Schistosoma mansoni hypothetical protein 0.0215 1 1
Onchocerca volvulus 0.0167 0.7665 0.7665
Toxoplasma gondii thymidylate kinase 0.0215 1 1
Loa Loa (eye worm) thymidylate kinase 0.0215 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0215 1 1
Echinococcus granulosus roundabout 2 0.0018 0.0538 0.0538
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.2181 0.2181
Echinococcus multilocularis Immunoglobulin 0.0011 0.0225 0.0225
Echinococcus multilocularis thymidylate kinase 0.0215 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.2181 0.2181
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.2181 0.2181
Loa Loa (eye worm) hypothetical protein 0.0011 0.0225 0.0225
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.2181 0.2181
Onchocerca volvulus Putative thymidylate kinase 0.0215 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.2155 0.2155
Schistosoma mansoni thymidylate kinase 0.0215 1 1
Leishmania major hypothetical protein, conserved 0.0085 0.3735 0.1987
Echinococcus granulosus neuroglian 0.0014 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0011 0.0225 0.0225
Echinococcus multilocularis roundabout 2 0.0018 0.0538 0.0538
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.2181 0.2181
Leishmania major thymidylate kinase-like protein 0.0215 1 1
Echinococcus multilocularis Immunoglobulin 0.0011 0.0225 0.0225
Trypanosoma cruzi thymidylate kinase, putative 0.0215 1 1
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.7851 0.7851
Echinococcus granulosus thymidylate kinase 0.0215 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0538 0.0538
Mycobacterium ulcerans thymidylate kinase 0.0215 1 0.5
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0215 1 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0215 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0538 0.0538
Brugia malayi cell division control protein 2 homolog 0.0052 0.2181 0.2181
Schistosoma mansoni cell adhesion molecule 0.0015 0.04 0.04
Loa Loa (eye worm) hypothetical protein 0.0011 0.0225 0.0225
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.2181 0.2181
Schistosoma mansoni thymidylate kinase 0.0215 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.2181 0.2181
Echinococcus multilocularis neuroglian 0.0014 0.0362 0.0362
Brugia malayi hypothetical protein 0.0011 0.0225 0.0225
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0225 0.0225
Trichomonas vaginalis thymidylate kinase, putative 0.0215 1 1
Brugia malayi Fibronectin type III domain containing protein 0.0011 0.0225 0.0225
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0215 1 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.2181 0.2181
Loa Loa (eye worm) hypothetical protein 0.0011 0.0225 0.0225
Chlamydia trachomatis thymidylate kinase 0.0215 1 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0215 1 0.5
Brugia malayi Protein kinase domain containing protein 0.0052 0.2181 0.2181
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0225 0.0225
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.8427 0.8427
Trypanosoma brucei thymidylate kinase, putative 0.0215 1 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0007 0.0027 0.0027
Trypanosoma brucei thymidylate kinase, putative 0.0215 1 1
Echinococcus granulosus cyclin dependent kinase 0.0052 0.2181 0.2181
Schistosoma mansoni vesicular amine transporter 0.0011 0.0225 0.0225
Echinococcus granulosus twitchin 0.0015 0.0389 0.0389
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.2181 0.2181
Plasmodium falciparum thymidylate kinase 0.0215 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.2181 0.2181
Schistosoma mansoni nephrin 0.0014 0.0362 0.0362
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0085 0.3735 0.1987
Echinococcus granulosus Immunoglobulin 0.0011 0.0225 0.0225
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.04 0.04
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.2181 0.2181
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0225 0.0225
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.8427 0.8427
Giardia lamblia CDC8 0.0215 1 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0085 0.3735 0.1987
Schistosoma mansoni tyrosine kinase 0.0008 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0011 0.0225 0.0225
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.2181 0.2181
Echinococcus granulosus defective proboscis extension response 0.0011 0.0225 0.0225
Trichomonas vaginalis thymidylate kinase, putative 0.0215 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.013 uM Inhibition of CDK1 ChEMBL. 17532631
IC50 (binding) = 0.013 uM Inhibition of CDK1 ChEMBL. 17532631
IC50 (functional) = 0.11 uM Antiproliferative activity against human HCT116 cells ChEMBL. 17532631
IC50 (functional) = 0.11 uM Antiproliferative activity against human HCT116 cells ChEMBL. 17532631
IC50 (functional) = 0.13 uM Antiproliferative activity against human HeLa cells ChEMBL. 17532631
IC50 (functional) = 0.13 uM Antiproliferative activity against human HeLa cells ChEMBL. 17532631
IC50 (functional) = 0.14 uM Antiproliferative activity against human A375 cells ChEMBL. 17532631
IC50 (functional) = 0.14 uM Antiproliferative activity against human A375 cells ChEMBL. 17532631
IC50 (binding) = 1 uM Inhibition of VEGFR2 ChEMBL. 17532631
IC50 (binding) = 1 uM Inhibition of VEGFR2 ChEMBL. 17532631
IC50 (binding) = 3.62 uM Inhibition of Aurora2 ChEMBL. 17532631
IC50 (binding) > 100 uM Inhibition of HER2 ChEMBL. 17532631
IC50 (binding) > 100 uM Inhibition of RET ChEMBL. 17532631
IC50 (binding) > 100 uM Inhibition of HER2 ChEMBL. 17532631
IC50 (binding) > 100 uM Inhibition of RET ChEMBL. 17532631

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17532631

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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