Detailed information for compound 415395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.915 | Formula: C21H25ClN6O3
  • H donors: 3 H acceptors: 4 LogP: 3.79 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ncc2nc1OCCCCCOc1c(NC(=O)N2)cc(Cl)c(c1)NCC(C)C
  • InChi: 1S/C21H25ClN6O3/c1-13(2)11-24-15-9-18-16(8-14(15)22)26-21(29)28-19-12-25-17(10-23)20(27-19)31-7-5-3-4-6-30-18/h8-9,12-13,24H,3-7,11H2,1-2H3,(H2,26,27,28,29)
  • InChiKey: XVVSOWSUELKWKU-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
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
Schistosoma mansoni serine/threonine protein kinase 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
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0089 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0089 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0089 0 0.5
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0251 1 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0089 0 0.5
Schistosoma mansoni hypothetical protein 0.0251 1 1
Chlamydia trachomatis SWIB complex protein 0.0251 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0251 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0251 1 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.6992 0.6992
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0202 0.6992 0.6992
Trypanosoma cruzi WLM domain containing protein, putative 0.0089 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0251 1 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0089 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0089 0 0.5
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Schistosoma mansoni hypothetical protein 0.0251 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0251 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0251 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0251 1 1
Brugia malayi brahma associated protein 60 kDa 0.0251 1 1
Loa Loa (eye worm) brahma associated protein 0.0251 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0251 1 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0251 1 1
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0251 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0089 0 0.5
Onchocerca volvulus 0.0251 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0089 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0251 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0251 1 1
Schistosoma mansoni hypothetical protein 0.0251 1 1
Schistosoma mansoni brg-1 associated factor 0.0251 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0251 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0089 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.6992 0.6992
Chlamydia trachomatis DNA topoisomerase I 0.0251 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0251 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0089 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0251 1 0.5
Leishmania major hypothetical protein, conserved 0.0089 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 nM Inhibition of recombinant Chk1 ChEMBL. 17352464
IC50 (binding) = 17 nM Inhibition of recombinant Chk1 ChEMBL. 17352464

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.