Detailed information for compound 1767129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.525 | Formula: C23H23N5O3S
  • H donors: 2 H acceptors: 3 LogP: 2.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)C(=O)N(C2)c1scc(n1)C(=O)Nc1ccccc1N1CCNCC1
  • InChi: 1S/C23H23N5O3S/c1-31-16-7-6-15-13-28(22(30)17(15)12-16)23-26-19(14-32-23)21(29)25-18-4-2-3-5-20(18)27-10-8-24-9-11-27/h2-7,12,14,24H,8-11,13H2,1H3,(H,25,29)
  • InChiKey: ZLFQOGCIPAWQRO-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

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_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
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454

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 granulosus nervana 2 0.2467 0.6163 0.898
Trichomonas vaginalis AGC family protein kinase 0.3859 1 1
Echinococcus multilocularis rac serine:threonine kinase 0.2601 0.6533 1
Schistosoma mansoni serine/threonine protein kinase 0.1287 0.2912 0.4457
Echinococcus multilocularis nervana 2 0.2467 0.6163 0.898
Trichomonas vaginalis AGC family protein kinase 0.3859 1 1
Schistosoma mansoni serine/threonine protein kinase 0.1287 0.2912 0.4457
Trypanosoma cruzi Protein kinase B 0.2601 0.6533 1
Trichomonas vaginalis AGC family protein kinase 0.3859 1 1
Trichomonas vaginalis AGC family protein kinase 0.3859 1 1
Entamoeba histolytica protein kinase, putative 0.3859 1 1
Trichomonas vaginalis AGC family protein kinase 0.1392 0.3203 0.0516
Loa Loa (eye worm) AGC/NDR protein kinase 0.1287 0.2912 0.2912
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.1287 0.2912 0.2912
Trypanosoma brucei rac serine-threonine kinase, putative 0.3859 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1287 0.2912 0.4457
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.1287 0.2912 0.2912
Entamoeba histolytica PH domain containing protein kinase, putative 0.2601 0.6533 0.5109
Schistosoma mansoni serine/threonine-protein kinase 0.2601 0.6533 1
Echinococcus granulosus Glutaredoxin protein 5 0.2467 0.6163 0.898
Echinococcus granulosus nervana 2 0.2467 0.6163 0.898
Trichomonas vaginalis AGC family protein kinase 0.3859 1 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.1287 0.2912 0.2912
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.2467 0.6163 0.898
Trichomonas vaginalis AGC family protein kinase 0.3859 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.3753 0.9708 0.9708
Schistosoma mansoni serine/threonine kinase 0.1287 0.2912 0.4457
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.1287 0.2912 0.2912
Schistosoma mansoni serine/threonine protein kinase 0.1287 0.2912 0.4457
Toxoplasma gondii AGC kinase 0.3753 0.9708 0.5
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.2495 0.6241 0.9195
Brugia malayi Protein kinase domain containing protein 0.1287 0.2912 0.2912
Schistosoma mansoni atypical protein kinase C 0.1287 0.2912 0.4457
Brugia malayi p70 ribosomal S6 kinase beta 0.3753 0.9708 0.9708
Echinococcus multilocularis Glutaredoxin protein 5 0.2467 0.6163 0.898
Entamoeba histolytica protein kinase 2, putative 0.2495 0.6241 0.4697
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.2495 0.6241 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1287 0.2912 0.4457
Entamoeba histolytica PH domain containing protein kinase, putative 0.2601 0.6533 0.5109
Loa Loa (eye worm) hypothetical protein 0.1287 0.2912 0.2912
Loa Loa (eye worm) AGC/AKT protein kinase 0.3859 1 1
Trichomonas vaginalis AGC family protein kinase 0.1287 0.2912 0.0109
Schistosoma mansoni serine/threonine-protein kinase 0.2601 0.6533 1
Brugia malayi Hr1 repeat family protein 0.1287 0.2912 0.2912
Brugia malayi Protein kinase domain containing protein 0.1287 0.2912 0.2912
Echinococcus granulosus serine threonine protein kinase nrc 0.2495 0.6241 0.9195
Trichomonas vaginalis AGC family protein kinase 0.1287 0.2912 0.0109
Trypanosoma cruzi rac serine-threonine kinase, putative 0.2601 0.6533 1
Echinococcus multilocularis nervana 2 0.2467 0.6163 0.898
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.2495 0.6241 0.5
Entamoeba histolytica protein kinase, putative 0.3753 0.9708 0.9589
Brugia malayi protein kinase C II. 0.1287 0.2912 0.2912
Trichomonas vaginalis AGC family protein kinase 0.3859 1 1
Giardia lamblia Kinase, AGC PKA 0.2495 0.6241 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.2495 0.6241 0.9195
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1287 0.2912 0.2912
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.2467 0.6163 0.898
Echinococcus granulosus serine/threonine protein kinase 0.2601 0.6533 1
Schistosoma mansoni serine/threonine protein kinase 0.1287 0.2912 0.4457
Trichomonas vaginalis AGC family protein kinase 0.1287 0.2912 0.0109
Schistosoma mansoni serine/threonine protein kinase 0.1287 0.2912 0.4457
Entamoeba histolytica protein kinase, putative 0.3859 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 250 nM Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea ChEMBL. 23535330
IC50 (binding) = 5 nM Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP ChEMBL. 23535330

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.

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