Detailed information for compound 1727219

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.505 | Formula: C22H16N2OS2
  • H donors: 1 H acceptors: 1 LogP: 5.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(c2ccccc2)C(Nc2c1cccc2)c1ccc(s1)c1cccs1
  • InChi: 1S/C22H16N2OS2/c25-22-16-9-4-5-10-17(16)23-21(24(22)15-7-2-1-3-8-15)20-13-12-19(27-20)18-11-6-14-26-18/h1-14,21,23H
  • InChiKey: WYRZSLKWSGYPEI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis CMGC family protein kinase 0.0425 0.3487 0.0283
Entamoeba histolytica protein kinase domain containing protein 0.0408 0.3298 0.3055
Echinococcus granulosus cyclin dependent kinase 1 0.0425 0.3487 0.2634
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0855 0.816 0.816
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0425 0.3487 0.2634
Trypanosoma brucei cdc2-related kinase 3 0.0425 0.3487 0.3487
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0408 0.3298 0.2419
Schistosoma mansoni serine/threonine protein kinase 0.0425 0.3487 0.2634
Entamoeba histolytica protein kinase domain containing protein 0.0855 0.816 1
Schistosoma mansoni serine/threonine protein kinase 0.0855 0.816 0.7919
Entamoeba histolytica protein kinase, putative 0.0408 0.3298 0.3055
Trypanosoma cruzi cdc2-related kinase 3 0.0425 0.3487 0.0283
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0408 0.3298 0.2419
Echinococcus multilocularis cyclin dependent kinase 9 0.0244 0.1519 0.0408
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0855 0.816 0.7254
Giardia lamblia Kinase, CMGC CDK 0.0425 0.3487 0.0283
Entamoeba histolytica cell division protein kinase 2, putative 0.0458 0.3848 0.3841
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0855 0.816 0.7254
Trypanosoma brucei cdc2-related kinase 1 0.0425 0.3487 0.3487
Echinococcus multilocularis cyclin dependent kinase 5 0.0425 0.3487 0.2634
Echinococcus multilocularis cyclin dependent kinase 1 0.0425 0.3487 0.2634
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0425 0.3487 0.2634
Entamoeba histolytica cell division protein kinase 2, putative 0.0425 0.3487 0.3326
Trypanosoma cruzi cdc2-related kinase 3 0.0425 0.3487 0.0283
Brugia malayi cell division control protein 2 homolog 0.0425 0.3487 0.2634
Echinococcus multilocularis dual specificity 0.0408 0.3298 0.2419
Loa Loa (eye worm) hypothetical protein 0.1003 0.9766 0.9736
Brugia malayi Protein kinase domain containing protein 0.0425 0.3487 0.2634
Echinococcus granulosus dual specificity 0.0408 0.3298 0.2419
Echinococcus granulosus cyclin dependent kinase 0.0425 0.3487 0.2634
Trypanosoma cruzi cdc2-related kinase 1 0.0425 0.3487 0.0283
Trichomonas vaginalis CMGC family protein kinase 0.0425 0.3487 0.0283
Loa Loa (eye worm) hypothetical protein 0.0833 0.7926 0.7654
Echinococcus multilocularis dual specificity 0.0855 0.816 0.7919
Giardia lamblia Kinase, CMGC CDK 0.0425 0.3487 0.0283
Echinococcus multilocularis dual specificity 0.0408 0.3298 0.2419
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0425 0.3487 0.2634
Entamoeba histolytica hypothetical protein 0.0855 0.816 1
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0408 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0833 0.7926 0.7654
Echinococcus granulosus dual specificity 0.0408 0.3298 0.2419
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0425 0.3487 0.0283
Schistosoma mansoni serine/threonine protein kinase 0.0425 0.3487 0.2634
Echinococcus granulosus dual specificity 0.0855 0.816 0.7919
Loa Loa (eye worm) hypothetical protein 0.0404 0.3253 0.2369
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0855 0.816 0.7254
Echinococcus granulosus dual specificity 0.0408 0.3298 0.2419
Echinococcus granulosus hypothetical protein 0.1003 0.9766 0.9736
Trichomonas vaginalis CMGC family protein kinase 0.0425 0.3487 0.0283
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0855 0.816 0.7919
Echinococcus multilocularis dual specificity 0.0408 0.3298 0.2419
Entamoeba histolytica protein kinase, putative 0.0855 0.816 1
Entamoeba histolytica protein kinase, putative 0.0855 0.816 1
Trypanosoma cruzi cdc2-related kinase 1 0.0425 0.3487 0.0283
Echinococcus granulosus cyclin dependent kinase 9 0.0244 0.1519 0.0408
Echinococcus granulosus cyclin dependent kinase 5 0.0425 0.3487 0.2634
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0425 0.3487 0.0283
Brugia malayi Protein kinase domain containing protein 0.0855 0.816 0.7919
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0425 0.3487 0.2634
Echinococcus multilocularis 0.1003 0.9766 0.9736
Echinococcus multilocularis cyclin dependent kinase 0.0425 0.3487 0.2634
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0425 0.3487 0.0283
Echinococcus multilocularis cyclin dependent kinase 1 0.0425 0.3487 0.2634
Schistosoma mansoni serine/threonine protein kinase 0.0408 0.3298 0.2419

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 111.6 % Cytoprotective activity against shiga toxin-induced cytotoxicity in human HeLa cells at 30 uM incubated for 4 hrs prior to shiga toxin addition measured after 20 hrs by liquid scintillation counting analysis relative to Retro-2 ChEMBL. 23517565
EC50 (functional) = 5.1 uM Cytoprotective activity against shiga toxin-induced cytotoxicity in human HeLa cells at 30 uM incubated for 4 hrs prior to shiga toxin addition measured after 20 hrs by liquid scintillation counting analysis ChEMBL. 23517565

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23517565

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

No literature references available for this target.

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