Detailed information for compound 1721333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 543.074 | Formula: C28H31ClN2O5S
  • H donors: 1 H acceptors: 4 LogP: 5.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H](N(C(=O)c1c(C)cc(cc1C)c1cccc(c1)NS(=O)(=O)c1cc(C)c(cc1C)Cl)C)C
  • InChi: 1S/C28H31ClN2O5S/c1-16-14-25(17(2)13-24(16)29)37(34,35)30-23-10-8-9-21(15-23)22-11-18(3)26(19(4)12-22)27(32)31(6)20(5)28(33)36-7/h8-15,20,30H,1-7H3/t20-/m0/s1
  • InChiKey: LVSVQJWBNKQAOX-FQEVSTJZSA-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
Schistosoma mansoni protein kinase 0.038 0.0671 0.0153
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0373 0.0526 0.0526
Schistosoma mansoni serine/threonine protein kinase 0.0479 0.2627 0.2218
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0479 0.2627 0.2252
Loa Loa (eye worm) hypothetical protein 0.0845 0.9855 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0852 1 1
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0373 0.0526 0.0526
Echinococcus multilocularis PAK box P21 Rho binding 0.038 0.0671 0.0671
Giardia lamblia Kinase, STE STE20 0.0852 1 0.5
Trypanosoma cruzi p21-activated kinase 3, putative 0.0479 0.2627 1
Schistosoma mansoni protein kinase 0.0852 1 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0719 0.7373 0.734
Echinococcus granulosus PAK box P21 Rho binding 0.0373 0.0526 0.0526
Entamoeba histolytica p21-activated kinase 0.0852 1 1
Trichomonas vaginalis STE family protein kinase 0.0852 1 1
Toxoplasma gondii prolyl endopeptidase 0.044 0.1841 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.044 0.1841 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.044 0.1841 0.1389
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0373 0.0526 0.0526
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.044 0.1841 0.1389
Echinococcus multilocularis prolyl endopeptidase 0.044 0.1841 0.1841
Echinococcus multilocularis PAK box P21 Rho binding 0.0373 0.0526 0.0526
Trichomonas vaginalis conserved hypothetical protein 0.0845 0.9855 0.9844
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0479 0.2627 0.2218
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0852 1 1
Brugia malayi serine/threonine-protein kinase PAK 7 0.0719 0.7373 0.7227
Schistosoma mansoni serine/threonine protein kinase 0.0479 0.2627 0.2218
Trichomonas vaginalis STE family protein kinase 0.0852 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.044 0.1841 0.5
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0852 1 1
Entamoeba histolytica protein kinase, putative 0.038 0.0671 0.0153
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0394 0.093 0.5
Trichomonas vaginalis STE family protein kinase 0.0852 1 1
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0479 0.2627 1
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0479 0.2627 0.2252
Entamoeba histolytica protein kinase, putative 0.0852 1 1
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0852 1 1
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0472 0.2482 0.2482
Entamoeba histolytica protein kinase, putative 0.038 0.0671 0.0153
Schistosoma mansoni protein kinase 0.0852 1 1
Loa Loa (eye worm) hypothetical protein 0.044 0.1841 0.141
Brugia malayi prolyl oligopeptidase family protein 0.044 0.1841 0.1389
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0852 1 1
Entamoeba histolytica protein kinase, putative 0.038 0.0671 0.0153
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0479 0.2627 0.2097
Trichomonas vaginalis STE family protein kinase 0.0852 1 1
Trypanosoma brucei prolyl endopeptidase 0.044 0.1841 0.5
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0852 1 1
Echinococcus granulosus prolyl endopeptidase 0.044 0.1841 0.1841

Activities

No activities found for this compound.

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

No literature references available for this target.

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