Detailed information for compound 414695

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.476 | Formula: C23H23N7
  • H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)n1nncc1
  • InChi: 1S/C23H23N7/c1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30/h4-8,11-14,25H,1-3,9-10,15H2,(H,26,27)
  • InChiKey: AIDWTYRIDDCANO-UHFFFAOYSA-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 checkpoint kinase 1 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Echinococcus granulosus cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Echinococcus multilocularis cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi cyclin-dependent kinase 7 homolog Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma japonicum expressed protein Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224

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 7 346 aa 311 aa 32.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus cyclin dependent kinase 7 0.0094 0.3998 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0021 0.0021 0.0052
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.3998 0.3986
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0203 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0203 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0021 0.0021 0.0052
Echinococcus multilocularis transient receptor potential cation channel 0.0021 0.0021 0.0052
Brugia malayi cyclin-dependent kinase 7 homolog 0.0094 0.3998 0.3986
Echinococcus multilocularis transient receptor potential cation channel 0.0021 0.0021 0.0052
Echinococcus granulosus short transient receptor potential channel 6 0.0021 0.0021 0.0052
Echinococcus multilocularis cyclin dependent kinase 7 0.0094 0.3998 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.3998 0.3986
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0094 0.3998 0.3986

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 350 nM Release of NCI-H1299 cells from DNA damage-induced cell cycle arrest by CEA ChEMBL. 16978863
EC50 (functional) = 350 nM Release of NCI-H1299 cells from DNA damage-induced cell cycle arrest by CEA ChEMBL. 16978863
IC50 (binding) = 2.6 nM Inhibition of Chek1 ChEMBL. 16978863
IC50 (binding) = 2.6 nM Inhibition of Chek1 ChEMBL. 16978863
IC50 (binding) = 57 nM Inhibition of Cdk7 ChEMBL. 16978863
IC50 (binding) = 57 nM Inhibition of Cdk7 ChEMBL. 16978863
Ratio IC50 (binding) = 22 Selectivity for Chek1 over Cdk7 ChEMBL. 16978863

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16978863

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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