Detailed information for compound 2227312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.114 | Formula: C25H29Cl2NO5S
  • H donors: 1 H acceptors: 5 LogP: 4.55 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](N1C(=O)[C@H](CC(=O)O)C[C@H]([C@@H]1c1ccc(cc1)Cl)c1cccc(c1)Cl)CCS(=O)(=O)C
  • InChi: InChI=1S/C25H29Cl2NO5S/c1-3-21(11-12-34(2,32)33)28-24(16-7-9-19(26)10-8-16)22(17-5-4-6-20(27)13-17)14-18(25(28)31)15-23(29)30/h4-10,13,18,21-22,24H,3,11-12,14-15H2,1-2H3,(H,29,30)/t18-,21+,22-,24-/m0/s1
  • InChiKey: GDOVUPZDBGDZDZ-ASLXYRGWSA-N  


Substructure search Similarity search

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 serine/threonine protein kinase 0.0058 0.2884 0.4528
Echinococcus granulosus serine/threonine protein kinase 0.0113 0.637 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0111 0.629 0.9874
Echinococcus granulosus NDR protein kinase 0.0058 0.2884 0.4528
Entamoeba histolytica PH domain containing protein kinase, putative 0.0113 0.637 0.4899
Chlamydia trachomatis SWIB complex protein 0.0013 0 0.5
Toxoplasma gondii AGC kinase 0.017 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0058 0.2884 0.4528
Echinococcus granulosus nervana 2 0.0111 0.629 0.9874
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0113 0.637 1
Echinococcus multilocularis protein kinase c epsilon type 0.0058 0.2884 0.4528
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0058 0.2884 0.4528
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0058 0.2884 0.4528
Echinococcus multilocularis serine:threonine protein kinase 38 0.0058 0.2884 0.4528
Echinococcus multilocularis nervana 2 0.0111 0.629 0.9874
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0111 0.629 0.9874
Trichomonas vaginalis AGC family protein kinase 0.017 1 1
Entamoeba histolytica protein kinase, putative 0.017 1 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0058 0.2884 0.4528
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.2884 0.4528
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0058 0.2884 0.2884
Brugia malayi protein kinase C II. 0.0058 0.2884 0.2884
Chlamydia trachomatis DNA topoisomerase I 0.0013 0 0.5
Echinococcus granulosus protein kinase c iota type 0.0058 0.2884 0.4528
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0058 0.2884 0.2884
Schistosoma mansoni serine/threonine kinase 0.0058 0.2884 0.4528
Echinococcus multilocularis rac serine:threonine kinase 0.0113 0.637 1
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.2884 0.4528
Echinococcus granulosus protein kinase c epsilon type 0.0058 0.2884 0.4528
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.2884 0.4528
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0113 0.637 1
Trichomonas vaginalis AGC family protein kinase 0.017 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.2884 0.2884
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0058 0.2884 0.4528
Schistosoma mansoni atypical protein kinase C 0.0058 0.2884 0.4528
Echinococcus granulosus protein kinase C gamma type 0.0058 0.2884 0.4528
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.2884 0.4528
Echinococcus multilocularis serine:threonine protein kinase N2 0.0058 0.2884 0.4528
Trichomonas vaginalis AGC family protein kinase 0.0058 0.2884 0.2884
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0113 0.637 1
Schistosoma mansoni serine/threonine-protein kinase 0.0113 0.637 1
Trichomonas vaginalis AGC family protein kinase 0.017 1 1
Echinococcus multilocularis nervana 2 0.0111 0.629 0.9874
Trypanosoma brucei rac serine-threonine kinase, putative 0.017 1 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0058 0.2884 0.2884
Echinococcus granulosus nervana 2 0.0111 0.629 0.9874
Trypanosoma cruzi Protein kinase B 0.0113 0.637 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0113 0.637 0.5
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0058 0.2884 0.4528
Brugia malayi Protein kinase domain containing protein 0.0058 0.2884 0.2884
Echinococcus multilocularis serine threonine protein kinase 0.0058 0.2884 0.4528
Echinococcus granulosus Glutaredoxin protein 5 0.0111 0.629 0.9874
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.2884 0.4528
Trichomonas vaginalis AGC family protein kinase 0.0058 0.2884 0.2884
Brugia malayi Protein kinase domain containing protein 0.0058 0.2884 0.2884
Entamoeba histolytica protein kinase, putative 0.017 1 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.017 1 1
Brugia malayi Hr1 repeat family protein 0.0058 0.2884 0.2884
Echinococcus multilocularis protein kinase c iota type 0.0058 0.2884 0.4528
Schistosoma mansoni serine/threonine-protein kinase 0.0113 0.637 1
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0057 0.2804 0.2804
Echinococcus granulosus serine threonine protein kinase nrc 0.0113 0.637 1
Entamoeba histolytica protein kinase, putative 0.017 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.017 1 1
Trichomonas vaginalis AGC family protein kinase 0.0058 0.2884 0.2884
Trichomonas vaginalis AGC family protein kinase 0.017 1 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0058 0.2884 0.4528
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0058 0.2884 0.4528
Echinococcus granulosus Protein kinase C brain isozyme 0.0058 0.2884 0.4528
Onchocerca volvulus 0.0013 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.017 1 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0058 0.2884 0.2884
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0113 0.637 0.5
Loa Loa (eye worm) AGC/PKN protein kinase 0.0058 0.2884 0.2884
Giardia lamblia Kinase, AGC PKA 0.0113 0.637 0.5
Entamoeba histolytica protein kinase 2, putative 0.0113 0.637 0.4899
Brugia malayi Protein kinase domain containing protein 0.017 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0113 0.637 1
Trichomonas vaginalis AGC family protein kinase 0.017 1 1
Trichomonas vaginalis AGC family protein kinase 0.0058 0.2884 0.2884
Entamoeba histolytica PH domain containing protein kinase, putative 0.0113 0.637 0.4899
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0111 0.629 0.9874
Echinococcus granulosus serine:threonine protein kinase N2 0.0058 0.2884 0.4528
Loa Loa (eye worm) AGC/NDR protein kinase 0.0058 0.2884 0.2884
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.2899 0.4551
Trichomonas vaginalis AGC family protein kinase 0.017 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay) BINDINGDB. 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

No literature references available for this target.

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