Detailed information for compound 1269856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.872 | Formula: C18H17ClN4OS
  • H donors: 3 H acceptors: 2 LogP: 3.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1cc2c(s1)c(cnc2N[C@@H]1CNCC1)C(=O)N
  • InChi: 1S/C18H17ClN4OS/c19-11-3-1-10(2-4-11)15-7-13-16(25-15)14(17(20)24)9-22-18(13)23-12-5-6-21-8-12/h1-4,7,9,12,21H,5-6,8H2,(H2,20,24)(H,22,23)/t12-/m0/s1
  • InChiKey: LVXCQSLVHKIHFR-LBPRGKRZSA-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
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative 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
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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum methionine aminopeptidase 2 0.0043 0.0168 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.01 0.0641 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.1714 0.2
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0256 0.1936 0.226
Mycobacterium ulcerans alpha-L-fucosidase 0.1227 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.1492 0.1575
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0043 0.0168 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.0256 0.1936 0.1798
Schistosoma mansoni alpha-l-fucosidase 0.1055 0.8569 1
Giardia lamblia Methionine aminopeptidase 0.0043 0.0168 0.5
Brugia malayi Protein kinase domain containing protein 0.0202 0.1492 0.1741
Entamoeba histolytica methionine aminopeptidase, putative 0.0043 0.0168 0.5
Loa Loa (eye worm) alpha-L-fucosidase 0.1055 0.8569 1
Echinococcus granulosus gamma secretase subunit aph 1 0.0256 0.1936 0.1798
Trypanosoma cruzi Aph-1 protein, putative 0.01 0.0641 1
Leishmania major methionine aminopeptidase 2, putative 0.0043 0.0168 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.0043 0.0168 0.5
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.1492 0.1741
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0463 0.3655 1
Trypanosoma brucei Aph-1 protein, putative 0.01 0.0641 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0043 0.0168 0.0196
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0463 0.3655 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0043 0.0168 0.5
Brugia malayi gamma-secretase subunit aph-1 0.0256 0.1936 0.226
Brugia malayi follicle stimulating hormone receptor 0.0229 0.1714 0.2
Schistosoma mansoni gamma-secretase subunit aph-1 0.0256 0.1936 0.2105
Brugia malayi initiation factor 2-associated protein. 0.0043 0.0168 0.0196
Brugia malayi Alpha-L-fucosidase family protein 0.1055 0.8569 1
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.1227 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting ChEMBL. 21074424

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.