Detailed information for compound 1985903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.468 | Formula: C21H23N9
  • H donors: 2 H acceptors: 5 LogP: 1.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCN(CC1)c1ccc(nn1)Nc1ncc2c(n1)n(C1CCC1)c1c2ccnc1
  • InChi: 1S/C21H23N9/c1-2-14(3-1)30-17-13-23-7-6-15(17)16-12-24-21(26-20(16)30)25-18-4-5-19(28-27-18)29-10-8-22-9-11-29/h4-7,12-14,22H,1-3,8-11H2,(H,24,25,26,27)
  • InChiKey: AOQGFYCQRQMBKO-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 4 Starlite/ChEMBL No references
Homo sapiens cyclin-dependent kinase 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K02091 cyclin-dependent kinase 6, putative Get druggable targets OG5_133618 All targets in OG5_133618
Echinococcus multilocularis cyclin dependent kinase 6 Get druggable targets OG5_133618 All targets in OG5_133618
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_133618 All targets in OG5_133618
Echinococcus granulosus cyclin dependent kinase 6 Get druggable targets OG5_133618 All targets in OG5_133618
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 4 303 aa 312 aa 29.8 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 6 326 aa 314 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0041 0.1559 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.1559 0.1559
Brugia malayi bZIP transcription factor family protein 0.0097 0.4453 1
Echinococcus multilocularis cyclin dependent kinase 6 0.0203 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.4314 1
Entamoeba histolytica hypothetical protein 0.0041 0.1559 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.1559 0.1559
Schistosoma mansoni serine/threonine protein kinase 0.0203 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.1559 0.1559
Echinococcus granulosus jun protein 0.0097 0.4453 0.4453
Brugia malayi hypothetical protein 0.0041 0.1559 0.3502
Schistosoma mansoni jun-related protein 0.0079 0.3504 0.3504
Echinococcus multilocularis jun protein 0.0097 0.4453 0.4453
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.1559 0.1559
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0097 0.4453 0.4453
Onchocerca volvulus 0.0076 0.3366 1
Brugia malayi hypothetical protein 0.0076 0.3366 0.7559
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0097 0.4453 0.4453
Entamoeba histolytica hypothetical protein 0.0041 0.1559 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.3504 0.3504
Entamoeba histolytica hypothetical protein 0.0041 0.1559 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16 nM BindingDB_Patents: In Vitro Assay. The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 uM ATP, 10 uCi/ml [33P]-ATP, 0.1 ug/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer). ChEMBL. No reference
IC50 (binding) = 54 nM BindingDB_Patents: In Vitro Assay. The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 µM ATP, 10 µCi/ml [33P]-ATP, 0.1 µg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer). ChEMBL. No reference

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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