Detailed information for compound 1805627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.272 | Formula: C17H14BrFN2O3S
  • H donors: 1 H acceptors: 2 LogP: 3.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C(=O)NN1C(=O)CSC1c1ccc(cc1)F)Br
  • InChi: 1S/C17H14BrFN2O3S/c1-24-12-6-7-14(18)13(8-12)16(23)20-21-15(22)9-25-17(21)10-2-4-11(19)5-3-10/h2-8,17H,9H2,1H3,(H,20,23)
  • InChiKey: CCCBIPXNBGXILY-UHFFFAOYSA-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 glutamate receptor kainate 0.0232 0.8816 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0104 0.1126 0.1126
Loa Loa (eye worm) glutamate receptor 1 0.0104 0.1126 0.5
Echinococcus multilocularis glutamate receptor 2 0.0124 0.231 0.231
Brugia malayi Glutamate receptor 1 precursor 0.0104 0.1126 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0124 0.231 0.231
Schistosoma mansoni glutamate receptor NMDA 0.0124 0.231 0.154
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0251 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0166 0.4883 0.4883
Brugia malayi Glutamate receptor 2 precursor 0.0104 0.1126 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0251 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0166 0.4883 0.4883
Echinococcus multilocularis glutamate receptor 2 0.0104 0.1126 0.1126
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0251 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0166 0.4883 0.4883
Schistosoma mansoni glutamate receptor kainate 0.0232 0.8816 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0251 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0104 0.1126 0.1126
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0251 1 1
Echinococcus multilocularis NMDA receptor 0.0166 0.4883 0.4883
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0166 0.4883 0.4883
Loa Loa (eye worm) glutamate receptor 2 0.0104 0.1126 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0124 0.231 0.231
Echinococcus granulosus glutamate receptor 2 0.0124 0.231 0.231

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 6.25 ug ml-1 Antifungal activity against Candida albicans assessed as growth inhibition by serial plate dilution method ChEMBL. No reference
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition by serial plate dilution method ChEMBL. No reference
TIME (functional) = 2.923 s Analgesic activity in Mus musculus Wistar albino (mouse) assessed as time taken to tail withdrawl at 100 mg/kg, po administered through intragastric tube after 60 min by tail flick test (Rvb = 1.363 +/- 0.1297 secs) ChEMBL. No reference
Time (functional) = 3.241 s Analgesic activity in Mus musculus Wistar albino (mouse) assessed as time taken to tail withdrawl at 100 mg/kg, po administered through intragastric tube after 180 min by tail flick test (Rvb = 1.363 +/- 0.1297 secs) ChEMBL. No reference
TIME (functional) = 3.421 s Analgesic activity in Mus musculus Wistar albino (mouse) assessed as time taken to tail withdrawl at 100 mg/kg, po administered through intragastric tube after 120 min by tail flick test (Rvb = 1.363 +/- 0.1297 secs) 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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