Detailed information for compound 20176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.239 | Formula: C17H10Cl2F4N2OS
  • H donors: 1 H acceptors: 2 LogP: 6.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(ccc1Cl)c1nc([nH]c1c1ccccc1)[S+](C(C(F)F)(F)F)[O-]
  • InChi: 1S/C17H10Cl2F4N2OS/c18-11-7-6-10(8-12(11)19)14-13(9-4-2-1-3-5-9)24-16(25-14)27(26)17(22,23)15(20)21/h1-8,15H,(H,24,25)
  • InChiKey: ZGONJEHTLGRUBC-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
Loa Loa (eye worm) hypothetical protein 0.0167 0.0452 0.0185
Loa Loa (eye worm) hypothetical protein 0.0293 0.5818 0.5701
Echinococcus granulosus protein kinase C gamma type 0.0271 0.4903 0.4661
Loa Loa (eye worm) hypothetical protein 0.0388 0.9871 0.9868
Loa Loa (eye worm) hypothetical protein 0.0293 0.5818 0.5701
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0391 1 1
Loa Loa (eye worm) hypothetical protein 0.0293 0.5818 0.5701
Loa Loa (eye worm) hypothetical protein 0.0234 0.3318 0.3131
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0339 0.7769 0.7663
Entamoeba histolytica PH domain containing protein kinase, putative 0.0221 0.2771 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.0339 0.7769 0.7663
Schistosoma mansoni serine/threonine protein kinase 0.0339 0.7769 0.6127
Echinococcus granulosus protein kinase c iota type 0.0249 0.3966 0.368
Echinococcus multilocularis serine:threonine protein kinase N2 0.0314 0.6737 0.6583
Brugia malayi Protein kinase c protein 2 0.0246 0.3803 0.3803
Loa Loa (eye worm) hypothetical protein 0.036 0.8684 0.8647
Echinococcus granulosus protein kinase c epsilon type 0.0391 1 1
Onchocerca volvulus 0.0293 0.5818 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0178 0.0937 0.0683
Echinococcus multilocularis serine threonine protein kinase 0.0271 0.4903 0.4661
Schistosoma mansoni serine/threonine protein kinase 0.0391 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.0391 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0339 0.7769 0.6127
Echinococcus multilocularis protein kinase c iota type 0.0249 0.3966 0.368
Echinococcus granulosus serine:threonine protein kinase N2 0.0221 0.2771 0.2429

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.45 mg kg-1 Effective dose determined against rat adjuvant arthritis after peroral administration ChEMBL. 3875725
ED50 (functional) = 52 mg kg-1 Effective dose of the compound was determined by mouse phenyl-p-benzoquinone writhing (PQW)assay after peroral administration; activity value ranges from (22.9 - 118) ChEMBL. 3875725
ED50 (functional) = 52 mg kg-1 Effective dose of the compound was determined by mouse phenyl-p-benzoquinone writhing (PQW)assay after peroral administration; activity value ranges from (22.9 - 118) ChEMBL. 3875725

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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