Detailed information for compound 339428

Basic information

Technical information
  • TDR Targets ID: 339428
  • Name: 2-[4-(4-chlorophenyl)sulfinylphenyl]-3H-benzi midazole-5-carboxamide
  • MW: 395.862 | Formula: C20H14ClN3O2S
  • H donors: 2 H acceptors: 3 LogP: 4.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)[S+](c1ccc(cc1)c1nc2c([nH]1)ccc(c2)C(=O)N)[O-]
  • InChi: 1S/C20H14ClN3O2S/c21-14-4-8-16(9-5-14)27(26)15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
  • InChiKey: XRGRHEXRUIGNAM-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 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus multilocularis serine:threonine protein kinase Chk2 Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus granulosus calcium:calmodulin dependent protein kinase I Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans kinase involved in DNA repair Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus granulosus serine:threonine protein kinase Chk2 Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans kinase involved in DNA repair Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma japonicum ko:K06641 serine/threonine-protein kinase Chk2, putative Get druggable targets OG5_128695 All targets in OG5_128695

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
Loa Loa (eye worm) hypothetical protein 0.0166 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.2753 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0166 1 0.5
Entamoeba histolytica protein kinase, putative 0.0046 0.2753 1
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0046 0.2753 1
Leishmania major protein kinase, putative 0 0 0.5
Leishmania major protein kinase, putative 0 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0 0 0.5
Leishmania major protein kinase, putative 0 0 0.5
Entamoeba histolytica protein kinase, putative 0.0046 0.2753 1
Trypanosoma brucei Forkhead Kinase, putative 0 0 0.5
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0046 0.2753 1
Leishmania major serine-threonine protein kinase-like protein 0 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0 0 0.5
Toxoplasma gondii hypothetical protein 0.0166 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 nM Inhibition of recombinant human Chk2 kinase ChEMBL. 15771432
IC50 (binding) = 13 nM Inhibition of recombinant human Chk2 kinase ChEMBL. 15771432
IC50 (binding) = 13 nM Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ADP after 3 hrs by scintillation counting method PATENT. No reference

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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