Detailed information for compound 173586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.484 | Formula: C22H21N3O6S
  • H donors: 3 H acceptors: 5 LogP: 1.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(/C=C/1\C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2CCCC(=O)O
  • InChi: 1S/C22H21N3O6S/c1-31-14-4-7-20-16(10-14)13(12-25(20)8-2-3-21(26)27)9-18-17-11-15(32(23,29)30)5-6-19(17)24-22(18)28/h4-7,9-12H,2-3,8H2,1H3,(H,24,28)(H,26,27)(H2,23,29,30)/b18-9-
  • InChiKey: CBSYHJDVKFRCMK-NVMNQCDNSA-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 spleen tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
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) STE/STE11/ASK protein kinase 0.1117 0.3011 0.3016
Loa Loa (eye worm) hypothetical protein 0.3685 0.9985 1
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.0696 0.0696
Echinococcus granulosus tyrosine protein kinase Lyn 0.0013 0.0015 0.0015
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.369 1 1
Schistosoma mansoni tyrosine kinase 0.0264 0.0696 0.0696
Onchocerca volvulus 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Schistosoma mansoni protein kinase 0.369 1 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.369 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.1117 0.3011 0.5
Onchocerca volvulus 0.0008 0 0.5
Schistosoma mansoni protein kinase 0.369 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.1117 0.3011 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0012 0.001 1
Loa Loa (eye worm) hypothetical protein 0.1111 0.2996 0.3001
Schistosoma mansoni tyrosine kinase 0.0258 0.068 0.068
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.0696 0.0696
Onchocerca volvulus 0.0008 0 0.5
Entamoeba histolytica protein kinase, putative 0.0012 0.001 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis ChEMBL. 12941345
IC50 (binding) = 14 nM Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis ChEMBL. 12941345

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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