Detailed information for compound 1634986

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.446 | Formula: C17H20N6S
  • H donors: 3 H acceptors: 3 LogP: 3.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCNc1cccc(n1)Nc1ncc(s1)c1ccc(nc1)C
  • InChi: 1S/C17H20N6S/c1-12-6-7-13(10-20-12)14-11-21-17(24-14)23-16-5-2-4-15(22-16)19-9-3-8-18/h2,4-7,10-11H,3,8-9,18H2,1H3,(H2,19,21,22,23)
  • InChiKey: OZMDYYHDLBNHMW-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 7 Starlite/ChEMBL References
Homo sapiens checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. 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
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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum expressed protein 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
Schistosoma mansoni serine/threonine 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
Brugia malayi Protein kinase domain containing protein 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
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
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0203 0.1638 0.1638
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.002 0.001 0.5
Giardia lamblia Protein 21.1 0.0019 0 0.5
Leishmania major protein kinase, putative 0.002 0.001 0.5
Trichomonas vaginalis TKL family protein kinase 0.0019 0 0.5
Schistosoma mansoni protein kinase 0.002 0.001 0.001
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.002 0.001 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0019 0 0.5
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.1139 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0663 0.0663
Echinococcus multilocularis cyclin dependent kinase 7 0.0094 0.0663 0.0663
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0663 0.0663
Trichomonas vaginalis TKL family protein kinase 0.0019 0 0.5
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0094 0.0663 0.0663
Trichomonas vaginalis TKL family protein kinase 0.0019 0 0.5
Echinococcus granulosus integrin linked protein kinase 0.1139 1 1
Echinococcus multilocularis integrin linked protein kinase 0.1139 1 1
Giardia lamblia Kinase, NEK 0.0019 0 0.5
Schistosoma mansoni protein kinase 0.1139 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.002 0.001 0.001
Schistosoma mansoni protein kinase 0.1139 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.1638 0.1638
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.002 0.001 0.5
Brugia malayi Protein kinase domain containing protein 0.0203 0.1638 0.1638
Echinococcus granulosus dual specificity testis-specific protein kinase 0.002 0.001 0.001
Schistosoma mansoni protein kinase 0.002 0.001 0.001
Echinococcus granulosus activin receptor type 0.002 0.001 0.001
Onchocerca volvulus 0.0019 0 0.5
Plasmodium falciparum protein kinase, putative 0.002 0.001 0.5
Brugia malayi cyclin-dependent kinase 7 homolog 0.0094 0.0663 0.0663
Entamoeba histolytica protein kinase domain containing protein 0.002 0.001 1
Echinococcus multilocularis dual specificity testis specific protein kinase 0.002 0.001 0.001
Schistosoma mansoni protein kinase 0.002 0.001 0.001
Echinococcus multilocularis activin receptor type 0.002 0.001 0.001
Trypanosoma brucei protein kinase, putative 0.002 0.001 0.5
Trichomonas vaginalis TKL family protein kinase 0.0019 0 0.5
Echinococcus granulosus cyclin dependent kinase 7 0.0094 0.0663 0.0663
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.002 0.001 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27 nM Inhibition of CHK1 by time resolved fluorescence assay ChEMBL. 22365762
IC50 (binding) = 870 nM Inhibition of CDK7 ChEMBL. 22365762

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.