Detailed information for compound 253962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.371 | Formula: C16H15N3O8S
  • H donors: 1 H acceptors: 8 LogP: 2.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(C(=O)O)C
  • InChi: 1S/C16H15N3O8S/c1-11(16(20)21)17(10-12-5-7-13(8-6-12)18(22)23)28(26,27)15-4-2-3-14(9-15)19(24)25/h2-9,11H,10H2,1H3,(H,20,21)
  • InChiKey: YAXHREPIKUCWQP-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Clostridium perfringens (strain 13 / Type A) Microbial collagenase Starlite/ChEMBL References

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
Echinococcus granulosus Solute carrier family 22 5 0.1071 0.7132 0.7132
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1128 0.7821 0.7821
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0878 0.4793 0.4793
Echinococcus multilocularis glutamate receptor 2 0.1309 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0798 0.3823 0.3823
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1128 0.7821 0.7821
Echinococcus multilocularis nmda type glutamate receptor 0.0784 0.3655 0.3655
Brugia malayi Glutamate receptor 2 precursor 0.115 0.8081 0.5
Echinococcus granulosus glutamate receptor subunit protein glur 0.0662 0.2179 0.2179
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.1309 1 1
Echinococcus multilocularis glutamate receptor 2 0.115 0.8081 0.8081
Echinococcus granulosus glutamate NMDA receptor subunit 0.0798 0.3823 0.3823
Echinococcus granulosus nmda type glutamate receptor 0.0784 0.3655 0.3655
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1128 0.7821 0.7821
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0662 0.2179 0.2179
Schistosoma mansoni glutamate receptor NMDA 0.1034 0.6684 1
Loa Loa (eye worm) glutamate receptor 1 0.115 0.8081 1
Echinococcus granulosus glutamate receptor 2 0.0999 0.6256 0.6256
Brugia malayi Glutamate receptor 1 precursor 0.115 0.8081 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.1309 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1128 0.7821 0.7821
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1128 0.7821 0.7821
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1128 0.7821 0.7821
Echinococcus multilocularis glutamate receptor 2 0.0999 0.6256 0.6256
Schistosoma mansoni glutamate receptor kainate 0.097 0.5902 0.7267
Schistosoma mansoni glutamate receptor kainate 0.097 0.5902 0.7267

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.5 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957
Ki (binding) = 5.5 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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