Detailed information for compound 375515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 247.213 | Formula: C9H9N7O2
  • H donors: 3 H acceptors: 3 LogP: 1.13 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1[nH]nc(c1/N=N/c1cccc(c1)[N+](=O)[O-])N
  • InChi: 1S/C9H9N7O2/c10-8-7(9(11)15-14-8)13-12-5-2-1-3-6(4-5)16(17)18/h1-4H,(H5,10,11,14,15)/b13-12+
  • InChiKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N  

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 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Candida albicans similar ot C terminus of S. cerevisiae SGV1 (YPR161C) Get druggable targets OG5_130531 All targets in OG5_130531
Candida albicans CDC2-related protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma mansoni kinase Get druggable targets OG5_130531 All targets in OG5_130531
Brugia malayi cyclin-dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531

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 9 372 aa 313 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0061 0.9516 1
Entamoeba histolytica protein kinase domain containing protein 0.0055 0.8246 0.8666
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0061 0.9516 0.9516
Echinococcus multilocularis cyclin dependent kinase 9 0.0064 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.8246 0.8666
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0061 0.9516 1
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0055 0.8246 1
Plasmodium falciparum MO15-related protein kinase 0.001 0 0.5
Brugia malayi cyclin-dependent kinase 9 0.0055 0.8246 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0061 0.9516 0.9516
Entamoeba histolytica DNA repair and recombination protein, putative 0.0061 0.9516 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0061 0.9516 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0055 0.8246 0.8246
Entamoeba histolytica hypothetical protein, conserved 0.0061 0.9516 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0061 0.9516 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0061 0.9516 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.9516 1
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.001 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0061 0.9516 1
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.001 0 0.5
Schistosoma mansoni kinase 0.0055 0.8246 0.8666
Echinococcus granulosus cyclin dependent kinase 9 0.0055 0.8246 0.8246
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0061 0.9516 1
Schistosoma mansoni hypothetical protein 0.0061 0.9516 1
Giardia lamblia Rrm3p helicase 0.0061 0.9516 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 28 % Viability of K562 cells at 100 uM ChEMBL. 17064068
Activity (functional) = 28 % Viability of K562 cells at 100 uM ChEMBL. 17064068
Activity (functional) = 44 % Viability of MCF7 cells at 100 uM ChEMBL. 17064068
Activity (functional) = 44 % Viability of MCF7 cells at 100 uM ChEMBL. 17064068
Activity (functional) = 69 % Viability of G361 cells at 100 uM ChEMBL. 17064068
Activity (functional) = 69 % Viability of G361 cells at 100 uM ChEMBL. 17064068
Activity (functional) = 95 % Viability of HOS cells at 100 uM ChEMBL. 17064068
Activity (functional) = 95 % Viability of HOS cells at 100 uM ChEMBL. 17064068
IC50 (binding) = 12.4 uM Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) = 12.4 uM Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) = 23 uM Inhibition of CDK2/Cyclin E in presence of 15 uM ATP ChEMBL. 17064068
IC50 (binding) = 23 uM Inhibition of CDK2/Cyclin E in presence of 15 uM ATP ChEMBL. 17064068
IC50 (functional) = 65 uM Antiproliferative activity against MCF7 cell line ChEMBL. 17064068
IC50 (functional) = 65 uM Antiproliferative activity against MCF7 cell line ChEMBL. 17064068
IC50 (binding) = 68 uM Inhibition of CDK2/Cyclin E in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) = 68 uM Inhibition of CDK2/Cyclin E in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) = 70 uM Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) = 70 uM Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP ChEMBL. 17064068
IC50 (functional) = 79 uM Antiproliferative activity against K562 cell line ChEMBL. 17064068
IC50 (functional) = 79 uM Antiproliferative activity against K562 cell line ChEMBL. 17064068
IC50 (functional) > 100 uM Antiproliferative activity against HOS cell line ChEMBL. 17064068
IC50 (functional) > 100 uM Antiproliferative activity against G361 cell line ChEMBL. 17064068
IC50 (binding) > 100 uM Inhibition of CDK1/Cyclin B in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) > 100 uM Inhibition of CDK2/Cyclin A in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) > 100 uM Inhibition of CDK7/Cyclin H in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) > 100 uM Inhibition of CDK1/Cyclin B in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) > 100 uM Inhibition of CDK2/Cyclin A in presence of 100 uM ATP ChEMBL. 17064068
IC50 (binding) > 100 uM Inhibition of CDK7/Cyclin H in presence of 100 uM ATP ChEMBL. 17064068
IC50 (functional) > 100 uM Antiproliferative activity against HOS cell line ChEMBL. 17064068
IC50 (functional) > 100 uM Antiproliferative activity against G361 cell line ChEMBL. 17064068

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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