Detailed information for compound 63133

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.53 | Formula: C25H33NO11
  • H donors: 3 H acceptors: 5 LogP: 3.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1c(O)oc2c(c1=O)ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)OC(=O)NC(C)C)OC
  • InChi: 1S/C25H33NO11/c1-8-33-21(29)15-16(27)13-9-10-14(12(4)18(13)35-22(15)30)34-23-17(28)19(36-24(31)26-11(2)3)20(32-7)25(5,6)37-23/h9-11,17,19-20,23,28,30H,8H2,1-7H3,(H,26,31)/t17-,19+,20-,23-/m1/s1
  • InChiKey: CNEISMZTCZXUIR-RKCFAAOBSA-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
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1049 0.9865 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0144 0.1223 0.5
Echinococcus multilocularis 0.0144 0.1223 0.1223
Loa Loa (eye worm) hypothetical protein 0.0144 0.1223 0.124
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1064 1 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0144 0.1223 0.124
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0144 0.1223 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.1223 0.124
Leishmania major fk506-binding protein 1-like protein 0.1049 0.9865 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1049 0.9865 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0144 0.1223 0.5
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0159 0.1358 0.1358
Trichomonas vaginalis fk506-binding protein, putative 0.0144 0.1223 0.124
Onchocerca volvulus 0.0144 0.1223 0.9833
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0919 0.8621 0.8621
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1049 0.9865 0.9865
Trichomonas vaginalis immunophilin, putative 0.1049 0.9865 1
Trichomonas vaginalis fk506 binding protein, putative 0.0144 0.1223 0.124
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1049 0.9865 0.9976
Schistosoma mansoni immunophilin 0.1064 1 1
Schistosoma mansoni immunophilin 0.0919 0.8621 0.8621
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1049 0.9865 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0144 0.1223 0.1223
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0144 0.1223 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0144 0.1223 0.124
Schistosoma mansoni hypothetical protein 0.0144 0.1223 0.1223
Trichomonas vaginalis fk506-binding protein, putative 0.0144 0.1223 0.124
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0919 0.8621 0.8621
Onchocerca volvulus 0.0147 0.1244 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1049 0.9865 1
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0144 0.1223 0.124
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1049 0.9865 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1049 0.9865 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0144 0.1223 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0144 0.1223 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1049 0.9865 1
Schistosoma mansoni fk506 binding protein 0.0144 0.1223 0.1223
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1049 0.9865 0.9865
Loa Loa (eye worm) hypothetical protein 0.0907 0.8507 0.8623
Leishmania major peptidylprolyl isomerase-like protein 0.1049 0.9865 1
Loa Loa (eye worm) FKBP5 protein 0.1049 0.9865 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1049 0.9865 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0144 0.1223 0.124
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0144 0.1223 0.124
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1049 0.9865 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0144 0.1223 0.124
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1049 0.9865 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1049 0.9865 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1064 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0144 0.1223 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1049 0.9865 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0144 0.1223 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1049 0.9865 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1049 0.9865 1
Schistosoma mansoni immunophilin 0.1064 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1052 0.9886 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1064 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0144 0.1223 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.1223 0.124
Trichomonas vaginalis fk506-binding protein, putative 0.1049 0.9865 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1049 0.9865 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0144 0.1223 0.124
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0144 0.1223 0.124
Echinococcus multilocularis fk506 binding protein 0.1049 0.9865 0.9865
Echinococcus granulosus FK506 binding protein 2 0.0144 0.1223 0.1223
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0144 0.1223 0.124
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0144 0.1223 0.124

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 40 ug ml-1 Antibacterial activity of the compound against Staphylococcus aureus 011HT3 ChEMBL. 10673102
MIC (functional) > 40 ug ml-1 Antibacterial activity against ofloxacin,oxacillin,erythromycin resistant Staphylococcus aureus 011GO64. ChEMBL. 10673102
MIC (functional) > 40 ug ml-1 Antibacterial activity of the compound tested against novobiocin resistant Staphylococcus aureus 011HT1 ChEMBL. 10673102
MIC (functional) > 40 ug ml-1 Antibacterial activity against oxacillin resistant Staphylococcus epidermidis 012GO42 ChEMBL. 10673102
MIC (functional) > 40 ug ml-1 Antibacterial activity of the compound tested against Streptococcus pyogenes 02AIUC1 ChEMBL. 10673102
MIC (functional) > 40 ug ml-1 Antibacterial activity against vancomycin, teicoplanin, erythromycin resistant Enterococcus faecium ChEMBL. 10673102
Ratio (functional) = 0.025 In vitro activity against E. coli DNA gyrase subunit B supercoiling, expressed as IC50 novobiocin / IC50 compound ChEMBL. 10673102

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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