Detailed information for compound 2217500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.165 | Formula: C20H22FN3O3
  • H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 0
  • SMILES: COc1cc(F)ccc1c1ccnc(c1)NC(=O)[C@@H]1CC[C@@H](C1)NC(=O)C
  • InChi: InChI=1S/C20H22FN3O3/c1-12(25)23-16-5-3-14(9-16)20(26)24-19-10-13(7-8-22-19)17-6-4-15(21)11-18(17)27-2/h4,6-8,10-11,14,16H,3,5,9H2,1-2H3,(H,23,25)(H,22,24,26)/t14-,16+/m1/s1
  • InChiKey: FUMJKSZLZJFCAQ-ZBFHGGJFSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis cyclin dependent kinase 0.0107 0.332 0.332
Entamoeba histolytica protein kinase, putative 0.0119 0.4124 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0119 0.4124 1
Echinococcus granulosus cyclin dependent kinase 9 0.0068 0.0645 0.0645
Echinococcus multilocularis cyclin dependent kinase 7 0.0097 0.2597 0.2597
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0119 0.4124 0.4124
Plasmodium vivax glycogen synthase kinase 3, putative 0.0119 0.4124 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0119 0.4124 0.4124
Entamoeba histolytica protein kinase domain containing protein 0.0119 0.4124 1
Brugia malayi cell division control protein 2 homolog 0.0107 0.332 0.805
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0119 0.4124 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.3043 0.7378
Echinococcus granulosus cyclin dependent kinase 0.0107 0.332 0.332
Giardia lamblia Kinase, CMGC GSK 0.0119 0.4124 1
Trichomonas vaginalis CMGC family protein kinase 0.0119 0.4124 1
Schistosoma mansoni serine/threonine protein kinase 0.0206 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0119 0.4124 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0107 0.332 0.332
Entamoeba histolytica cell division protein kinase 2, putative 0.0117 0.3965 0.9613
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0107 0.332 0.805
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0119 0.4124 0.4124
Echinococcus multilocularis cyclin dependent kinase 1 0.0107 0.332 0.332
Echinococcus granulosus protein kinase shaggy 0.0119 0.4124 0.4124
Echinococcus multilocularis protein kinase shaggy 0.0119 0.4124 0.4124
Echinococcus multilocularis cyclin dependent kinase 1 0.0107 0.332 0.332
Entamoeba histolytica protein kinase domain containing protein 0.0119 0.4124 1
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0097 0.2597 0.6297
Entamoeba histolytica cell division protein kinase 2, putative 0.0107 0.332 0.805
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0119 0.4124 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0119 0.4124 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0119 0.4124 1
Echinococcus granulosus cyclin dependent kinase 1 0.0107 0.332 0.332
Giardia lamblia Kinase, CMGC GSK 0.0119 0.4124 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0107 0.332 0.332
Echinococcus multilocularis cyclin dependent kinase 9 0.0068 0.0645 0.0645
Echinococcus granulosus cyclin dependent kinase 7 0.0097 0.2597 0.2597
Trypanosoma brucei protein kinase, putative 0.0119 0.4124 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0107 0.332 0.805
Echinococcus granulosus cyclin dependent kinase 5 0.0107 0.332 0.332
Echinococcus multilocularis cyclin dependent kinase 6 0.0206 1 1
Brugia malayi intracellular kinase 0.0119 0.4124 1
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.332 0.332
Brugia malayi Protein kinase domain containing protein 0.0107 0.332 0.805
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.332 0.332
Trichomonas vaginalis CMGC family protein kinase 0.0119 0.4124 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0107 0.332 0.805
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.2597 0.2597
Onchocerca volvulus 0.0119 0.4124 0.5
Brugia malayi cyclin-dependent kinase 7 homolog 0.0106 0.3242 0.7861
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.2597 0.2597

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibition of CDK9/cyclin T1 (unknown origin) using cdk7tide peptide as substrate LITERATURE. 27171036
IC50 (binding) = 913 nM Inhibition of recombinant human His/GST-tagged CDK2/Cyclin A expressed in baculovirus infected Sf9 cells using Histone H1 as substrate after 80 mins in presence of [33P]ATP by microbeta scintillation counting analysis LITERATURE. 27171036
IC50 (binding) = 913 nM Inhibition of recombinant human CDK3/cyclin E expressed in baculovirus infected Sf9 insect cells after 80 mins in presence of [33P]ATP by microbeta scintillation counting analysis LITERATURE. 27171036
IC50 (binding) = 913 nM Inhibition of recombinant human CDK1/cyclin B expressed in baculovirus infected Sf9 insect cells after 80 mins in presence of [33P]ATP by microbeta scintillation counting analysis LITERATURE. 27171036
IC50 (binding) = 913 nM Inhibition of recombinant human His/GST-tagged CDK5/p35 expressed in baculovirus infected Sf9 insect cells using Rb-CTF as substrate after 80 mins in presence of [33P]ATP by microbeta scintillation counting analysis LITERATURE. 27171036

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

Bibliographic References

No literature references available for this target.

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