Detailed information for compound 1109007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.622 | Formula: C32H35NO9
  • H donors: 0 H acceptors: 2 LogP: 4.86 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)C1=C(c2ccc(c(c2)OC)OC)C(=O)N(C1=O)CCCc1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C32H35NO9/c1-36-22-12-10-20(17-24(22)38-3)28-29(21-11-13-23(37-2)25(18-21)39-4)32(35)33(31(28)34)14-8-9-19-15-26(40-5)30(42-7)27(16-19)41-6/h10-13,15-18H,8-9,14H2,1-7H3
  • InChiKey: AUDWXYCZRKINSH-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
Echinococcus multilocularis musashi 0.0029 0.1208 0.1054
Echinococcus granulosus tar DNA binding protein 0.0124 1 1
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Onchocerca volvulus 0.0029 0.1208 0.5
Schistosoma mansoni lamin 0.0029 0.1208 0.1208
Trypanosoma cruzi ISWI complex protein 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.1861 0.1861
Schistosoma mansoni intermediate filament proteins 0.0029 0.1208 0.1208
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0172 0.0172
Trypanosoma cruzi ISWI complex protein 0.0016 0 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0711 0.0711
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1861 0.1719
Echinococcus multilocularis tar DNA binding protein 0.0124 1 1
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Brugia malayi Bromodomain containing protein 0.0041 0.2257 0.1451
Brugia malayi hypothetical protein 0.0036 0.1861 0.1014
Loa Loa (eye worm) intermediate filament protein 0.0029 0.1208 0.1054
Loa Loa (eye worm) hypothetical protein 0.0029 0.1208 0.1054
Echinococcus granulosus zinc finger protein 0.0021 0.042 0.0252
Loa Loa (eye worm) hypothetical protein 0.0043 0.2497 0.2365
Schistosoma mansoni hypothetical protein 0.0022 0.0524 0.0524
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Echinococcus multilocularis lamin 0.0029 0.1208 0.1054
Echinococcus granulosus lamin dm0 0.0029 0.1208 0.1054
Onchocerca volvulus 0.0029 0.1208 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0711 0.0548
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0524 0.0358
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Brugia malayi intermediate filament protein 0.0029 0.1208 0.0292
Loa Loa (eye worm) hypothetical protein 0.0075 0.5439 0.5359
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0232 0.0061
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1861 0.1861
Brugia malayi RNA recognition motif domain containing protein 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.2264 0.2129
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 1 1
Echinococcus multilocularis zinc finger protein 0.0021 0.042 0.0252
Entamoeba histolytica hypothetical protein 0.0036 0.1861 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.2025 0.1885
Entamoeba histolytica hypothetical protein 0.0036 0.1861 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.4358 0.4259
Schistosoma mansoni bromodomain containing protein 0.0067 0.4709 0.4709
Echinococcus granulosus lamin 0.0029 0.1208 0.1054
Trypanosoma brucei ISWI complex protein 0.0016 0 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.1208 0.0292
Entamoeba histolytica hypothetical protein 0.0036 0.1861 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0172 0.0172
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0711 0.0548
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0172 0.0172
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1861 0.1719
Entamoeba histolytica hypothetical protein 0.0036 0.1861 0.5
Echinococcus multilocularis lamin dm0 0.0029 0.1208 0.1054
Loa Loa (eye worm) hypothetical protein 0.0045 0.2684 0.2556
Loa Loa (eye worm) RNA binding protein 0.0124 1 1
Loa Loa (eye worm) TAR-binding protein 0.0124 1 1
Schistosoma mansoni lamin 0.0029 0.1208 0.1208
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.1208 0.1054
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Brugia malayi TAR-binding protein 0.0124 1 1
Schistosoma mansoni zinc finger protein 0.0021 0.042 0.042
Loa Loa (eye worm) hypothetical protein 0.0029 0.1158 0.1003
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0172 0.0172
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.4358 0.4259
Brugia malayi Bromodomain containing protein 0.008 0.5859 0.5428
Echinococcus granulosus intermediate filament protein 0.0029 0.1208 0.1054
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.2025 0.1885

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 4.7 Inhibition of P-gp-mediated paclitaxel-resistance in P-glycoprotein-expressing human LCC-6 cells assessed as fold decrease in paclitaxel IC50 for cytotoxic activity at 1 uM after 5 days by MTS assay relative to control ChEMBL. 20560605
IC50 (ADMET) > 100 uM Cytotoxicity against mouse L929 cells after 3 days by MTS assay ChEMBL. 20560605

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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