Detailed information for compound 212140

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 276.674 | Formula: C10H13ClN2O5
  • H donors: 3 H acceptors: 4 LogP: -0.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C(C1O)C)n1cc(Cl)c(=O)[nH]c1=O
  • InChi: 1S/C10H13ClN2O5/c1-4-7(15)6(3-14)18-9(4)13-2-5(11)8(16)12-10(13)17/h2,4,6-7,9,14-15H,3H2,1H3,(H,12,16,17)
  • InChiKey: XXMFDABRSPXOBZ-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
Brugia malayi protein kinase C II. 0.1528 0.3142 0.2971
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0245 0.0242 0.0242
Echinococcus granulosus serine threonine protein kinase nrc 0.2963 0.6386 0.963
Echinococcus granulosus nervana 2 0.293 0.6312 0.9513
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.1528 0.3142 0.4545
Trypanosoma cruzi rac serine-threonine kinase, putative 0.3067 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.4562 1 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0245 0.0242 0.0242
Schistosoma mansoni serine/threonine-protein kinase 0.3067 0.6622 1
Echinococcus multilocularis protein kinase c epsilon type 0.1528 0.3142 0.4545
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.1528 0.3142 0.4545
Echinococcus multilocularis Glutaredoxin protein 5 0.293 0.6312 0.9513
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1528 0.3142 0.2971
Trichomonas vaginalis AGC family protein kinase 0.1632 0.3378 0.3378
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.1528 0.3142 0.4545
Echinococcus multilocularis nervana 2 0.293 0.6312 0.9513
Loa Loa (eye worm) AGC/AKT protein kinase 0.4562 1 1
Trichomonas vaginalis AGC family protein kinase 0.4562 1 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.1528 0.3142 0.2971
Echinococcus granulosus Glutaredoxin protein 5 0.293 0.6312 0.9513
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0245 0.0242 0.038
Trichomonas vaginalis AGC family protein kinase 0.1528 0.3142 0.3142
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.1495 0.3067 0.3067
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.3142 0.4545
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.1528 0.3142 0.2971
Entamoeba histolytica protein kinase, putative 0.1528 0.3142 0.3142
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0245 0.0242 0.0366
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.1528 0.3142 0.2971
Echinococcus granulosus protein kinase c iota type 0.1528 0.3142 0.4545
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.2963 0.6386 1
Trichomonas vaginalis AGC family protein kinase 0.1528 0.3142 0.3142
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1528 0.3142 0.4545
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.3142 0.4545
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0245 0.0242 0.038
Trichomonas vaginalis AGC family protein kinase 0.4562 1 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.2963 0.6386 1
Trichomonas vaginalis AGC family protein kinase 0.1528 0.3142 0.3142
Echinococcus multilocularis serine:threonine protein kinase N2 0.1528 0.3142 0.4545
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.1528 0.3142 0.4545
Brugia malayi Protein kinase domain containing protein 0.1528 0.3142 0.2971
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.1528 0.3142 0.4545
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.3142 0.4545
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.2963 0.6386 0.963
Brugia malayi Protein kinase domain containing protein 0.1528 0.3142 0.2971
Trypanosoma cruzi Protein kinase B 0.3067 0.6622 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.293 0.6312 0.9513
Trichomonas vaginalis AGC family protein kinase 0.4562 1 1
Entamoeba histolytica protein kinase, putative 0.4458 0.9764 0.9764
Loa Loa (eye worm) hypothetical protein 0.1528 0.3142 0.2971
Echinococcus granulosus nervana 2 0.293 0.6312 0.9513
Giardia lamblia Kinase, AGC PKA 0.2963 0.6386 0.5
Schistosoma mansoni serine/threonine kinase 0.1528 0.3142 0.4545
Entamoeba histolytica protein kinase 2, putative 0.2963 0.6386 0.6386
Echinococcus multilocularis nervana 2 0.293 0.6312 0.9513
Echinococcus multilocularis serine threonine protein kinase 0.1528 0.3142 0.4545
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0245 0.0242 0.0242
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.3142 0.4545
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.3142 0.4545
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.3142 0.4545
Echinococcus granulosus NDR protein kinase 0.1528 0.3142 0.4545
Echinococcus granulosus protein kinase C gamma type 0.1528 0.3142 0.4545
Trichomonas vaginalis AGC family protein kinase 0.4562 1 1
Entamoeba histolytica protein kinase, putative 0.4562 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.3067 0.6622 0.6622
Echinococcus granulosus serine:threonine protein kinase N2 0.1528 0.3142 0.4545
Loa Loa (eye worm) AGC/NDR protein kinase 0.1528 0.3142 0.2971
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.4458 0.9764 0.9758
Echinococcus granulosus serine/threonine protein kinase 0.3067 0.6622 1
Brugia malayi p70 ribosomal S6 kinase beta 0.4458 0.9764 0.9758
Entamoeba histolytica protein kinase, putative 0.4562 1 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.1528 0.3142 0.4545
Trichomonas vaginalis AGC family protein kinase 0.4562 1 1
Echinococcus granulosus protein kinase c epsilon type 0.1528 0.3142 0.4545
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.1528 0.3142 0.2971
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0245 0.0242 0.0366
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0245 0.0242 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.1528 0.3142 0.4545
Echinococcus multilocularis serine:threonine protein kinase N2 0.1528 0.3142 0.4545
Echinococcus multilocularis rac serine:threonine kinase 0.3067 0.6622 1
Echinococcus multilocularis protein kinase c iota type 0.1528 0.3142 0.4545
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.2963 0.6386 0.963
Schistosoma mansoni serine/threonine-protein kinase 0.3067 0.6622 1
Echinococcus granulosus Protein kinase C brain isozyme 0.1528 0.3142 0.4545
Trichomonas vaginalis AGC family protein kinase 0.4562 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.2963 0.6386 0.9644
Trypanosoma brucei rac serine-threonine kinase, putative 0.4562 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.3067 0.6622 0.6622
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0245 0.0242 0.0242
Schistosoma mansoni serine/threonine protein kinase 0.1528 0.3142 0.4545
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.293 0.6312 0.9513
Brugia malayi Hr1 repeat family protein 0.1528 0.3142 0.2971
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0245 0.0242 0.0248
Schistosoma mansoni atypical protein kinase C 0.1528 0.3142 0.4545
Toxoplasma gondii AGC kinase 0.4458 0.9764 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 ug ml-1 Cytotoxic concentration required to inhibit NC-37 cells by 50% ChEMBL. No reference
EC50 (functional) > 100 ug ml-1 Concentration required to reduce HSV-1 (KOS strain) induced cytopathogenicity in NC-37 cells ChEMBL. 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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