Detailed information for compound 997010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 792.729 | Formula: C41H38F2O14
  • H donors: 6 H acceptors: 9 LogP: 5.65 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)OC(=O)CCCc1ccc(cc1)F)CCCc1ccc(cc1)F
  • InChi: 1S/C41H38F2O14/c42-24-12-7-21(8-13-24)3-1-5-32(48)53-20-31-35(50)37(52)40(56-33(49)6-2-4-22-9-14-25(43)15-10-22)41(55-31)57-39-36(51)34-29(47)18-26(44)19-30(34)54-38(39)23-11-16-27(45)28(46)17-23/h7-19,31,35,37,40-41,44-47,50,52H,1-6,20H2/t31-,35+,37+,40-,41+/m1/s1
  • InChiKey: KACBQFFDSQFYEK-MRYXKFBGSA-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 0.009 0.3651 0.4062
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.009 0.3646 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.011 0.5626 0.5626
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0153 1 1
Loa Loa (eye worm) glutamate receptor 1 0.0143 0.8988 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.1012 0.1012
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Giardia lamblia NADPH oxidoreductase, putative 0.009 0.3646 0.5
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.1012 0.1012
Giardia lamblia NADPH oxidoreductase, putative 0.009 0.3646 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0143 0.8988 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.1012 0.1012
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.1012 0.1012
Echinococcus multilocularis glutamate receptor 2 0.0134 0.8025 0.8025
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0153 1 1
Echinococcus granulosus glutamate receptor 1 0.009 0.3651 0.3651
Giardia lamblia NADPH oxidoreductase, putative 0.009 0.3646 0.5
Echinococcus multilocularis glutamate receptor subunit protein glur 0.011 0.5626 0.5626
Loa Loa (eye worm) hypothetical protein 0.009 0.3651 0.4062
Echinococcus multilocularis glutamate receptor 2 0.0153 1 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Brugia malayi Glutamate receptor 1 precursor 0.0143 0.8988 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0063 0.1012 0.1012
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.009 0.3646 1
Echinococcus granulosus glutamate receptor 2 0.0134 0.8025 0.8025
Echinococcus granulosus glutamate receptor 4 0.009 0.3651 0.3651
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0063 0.1012 0.1012
Schistosoma mansoni glutamate receptor NMDA 0.0063 0.1012 1
Echinococcus multilocularis glutamate receptor 2 0.0143 0.8988 0.8988
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.009 0.3646 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3651 0.4062
Echinococcus multilocularis glutamate receptor 4 0.009 0.3651 0.3651
Trichomonas vaginalis conserved hypothetical protein 0.009 0.3646 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 128 ug ml-1 Antibacterial activity against Escherichia coli K-12 after 24 hrs by microdilution method ChEMBL. 21534606

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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