Detailed information for compound 32758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 753.789 | Formula: C39H47NO14
  • H donors: 4 H acceptors: 9 LogP: 4.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC1/C=C/OC2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\C(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)/C)C(=O)OC
  • InChi: 1S/C39H47NO14/c1-16-12-11-13-17(2)37(48)40-28-27(38(49)51-10)32(45)24-25(33(28)46)31(44)21(6)35-26(24)36(47)39(8,54-35)52-15-14-23(50-9)18(3)34(53-22(7)41)20(5)30(43)19(4)29(16)42/h11-16,18-20,23,29-30,34,42-44H,1-10H3,(H,40,48)/b12-11+,15-14+,17-13-
  • InChiKey: XFRYRJXDUPKTPV-TWJDKGRVSA-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
Echinococcus multilocularis multidrug resistance associated protein 7 0.003 0.068 0.306
Loa Loa (eye worm) multidrug resistance-associated protein 0.0023 0.0399 0.0399
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.003 0.068 0.5
Echinococcus granulosus multidrug resistance associated protein 4 0.0023 0.0389 0.175
Schistosoma mansoni multidrug resistance protein 0.003 0.068 0.0399
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.003 0.068 0.068
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0616 0.2561
Brugia malayi TAR-binding protein 0.0067 0.2222 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.068 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.2222 1
Loa Loa (eye worm) hypothetical protein 0.003 0.068 0.068
Loa Loa (eye worm) hypothetical protein 0.0028 0.0616 0.0616
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2222 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0616 0.0616
Brugia malayi RNA binding protein 0.0067 0.2222 1
Schistosoma mansoni multidrug resistance protein 0.003 0.068 0.0399
Trypanosoma cruzi multidrug resistance protein E, putative 0.003 0.068 1
Onchocerca volvulus 0.0028 0.0616 0.5
Echinococcus multilocularis lamin dm0 0.0028 0.0616 0.2772
Echinococcus granulosus intermediate filament protein 0.0028 0.0616 0.2772
Leishmania major p-glycoprotein e 0.003 0.068 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0736 0.0736
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.068 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2222 1
Echinococcus granulosus lamin 0.0028 0.0616 0.2772
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.003 0.068 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.068 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.6886 0.6886
Schistosoma mansoni multidrug resistance protein 0.003 0.068 0.0399
Entamoeba histolytica ABC transporter, putative 0.003 0.068 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.068 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.003 0.068 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.068 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.003 0.068 0.5
Echinococcus granulosus lamin dm0 0.0028 0.0616 0.2772
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.068 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.003 0.068 0.2857
Onchocerca volvulus 0.0028 0.0616 0.5
Brugia malayi Cytochrome P450 family protein 0.0031 0.0736 0.3119
Leishmania major ABC-thiol transporter 0.003 0.068 0.5
Giardia lamblia MRP-like ABC transporter 0.003 0.068 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.2222 0.2222
Loa Loa (eye worm) RNA binding protein 0.0067 0.2222 0.2222
Entamoeba histolytica hypothetical protein 0.003 0.068 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2222 1
Trypanosoma brucei multidrug resistance protein E 0.003 0.068 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2222 1
Brugia malayi multidrug resistance related protein 1 0.003 0.068 0.2857
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.003 0.068 0.068
Echinococcus granulosus multidrug resistance associated protein 7 0.003 0.068 0.306
Loa Loa (eye worm) hypothetical protein 0.0028 0.0594 0.0594
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.003 0.068 0.5
Echinococcus multilocularis musashi 0.0028 0.0616 0.2772
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0178 0.6886 0.6886
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2222 1
Echinococcus granulosus multidrug resistance associated protein 1 0.003 0.068 0.306
Loa Loa (eye worm) hypothetical protein 0.0178 0.6886 0.6886
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0616 0.0616
Trypanosoma brucei p-glycoprotein 0.003 0.068 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.2222 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.2222 0.2222
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.068 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.2222 1
Leishmania major pentamidine resistance protein 1 0.003 0.068 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.003 0.068 0.306
Loa Loa (eye worm) hypothetical protein 0.0178 0.6886 0.6886
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.068 1
Echinococcus multilocularis lamin 0.0028 0.0616 0.2772
Loa Loa (eye worm) hypothetical protein 0.003 0.067 0.067
Schistosoma mansoni multidrug resistance protein 0.003 0.068 0.0399
Brugia malayi intermediate filament protein 0.0028 0.0616 0.2561
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.068 1
Echinococcus multilocularis multidrug resistance associated protein 4 0.0023 0.0389 0.175
Toxoplasma gondii hypothetical protein 0.0178 0.6886 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.068 0.5
Giardia lamblia ABC transporter, putative 0.003 0.068 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM/unit Inhibitory concentration against DNA dependent RNA polymerase in E. coli ChEMBL. 9632365
MIC (functional) = 0.05 ug ml-1 Minimum inhibitory concentration of compound tested for antibacterial activity against Staphylococcus aureus 209 P(FDA) ChEMBL. 7310806
MIC (functional) = 25 ug ml-1 Minimum inhibitory concentration of compound tested for antibacterial activity against Klebsiella pneumoniae ottaviani; 25-50 ChEMBL. 7310806
MIC (functional) = 25 ug ml-1 Minimum inhibitory concentration of compound tested for antibacterial activity against Escherichia coli ML/35; 25-50 ChEMBL. 7310806
MIC (functional) = 25 ug ml-1 Minimum inhibitory concentration of compound tested for antibacterial activity against Escherichia coli ML/35; 25-50 ChEMBL. 7310806
MIC (functional) ~ 50 ug ml-1 Minimum inhibitory concentration of compound tested for antibacterial activity against Salmonella paratyphi BO 248 K(Sclavo) ChEMBL. 7310806

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

2 literature references were collected for this gene.

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