Detailed information for compound 942621

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.487 | Formula: C22H22N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1ccccc1)C
  • InChi: 1S/C22H22N2O3S/c1-17-7-6-10-20(15-17)23-28(26,27)21-13-11-19(12-14-21)22(25)24(2)16-18-8-4-3-5-9-18/h3-15,23H,16H2,1-2H3
  • InChiKey: FYTAJCOXVSKAQF-UHFFFAOYSA-N  


Substructure search Similarity search

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 LIM domain kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dual specificity testis specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Echinococcus granulosus dual specificity testis-specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma japonicum ko:K05743 LIM domain kinase 1, putative Get druggable targets OG5_131191 All targets in OG5_131191
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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3229 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0043 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3229 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3229 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.3229 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0043 0.5
Schistosoma mansoni protein kinase 0.015 0.0334 0.0292
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3229 1 1
Echinococcus multilocularis dual specificity testis specific protein kinase 0.015 0.0334 0.0292
Schistosoma mansoni protein kinase 0.015 0.0334 0.0292
Trichomonas vaginalis conserved hypothetical protein 0.3229 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3229 1 1
Echinococcus granulosus dual specificity testis-specific protein kinase 0.015 0.0334 0.0292
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3229 1 1
Giardia lamblia Rrm3p helicase 0.3229 1 1
Entamoeba histolytica hypothetical protein, conserved 0.3229 1 0.5
Schistosoma mansoni hypothetical protein 0.3229 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3229 1 1
Brugia malayi MAP kinase sur-1 0.0058 0.0043 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3229 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.022 uM Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP ChEMBL. 25589930

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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