Detailed information for compound 1655145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.527 | Formula: C29H28O10
  • H donors: 0 H acceptors: 2 LogP: 4.77 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(=O)OCCOc1c(oc2c(c1=O)c(OC)cc(c2)OC)c1ccc(c(c1)OC)OC
  • InChi: 1S/C29H28O10/c1-32-19-9-6-17(7-10-19)29(31)38-13-12-37-28-26(30)25-23(36-5)15-20(33-2)16-24(25)39-27(28)18-8-11-21(34-3)22(14-18)35-4/h6-11,14-16H,12-13H2,1-5H3
  • InChiKey: JQGHZZBSHGSAIH-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
Onchocerca volvulus 0.045 0 0.5
Loa Loa (eye worm) cathepsin B 0.0839 0.2072 0.2072
Onchocerca volvulus 0.045 0 0.5
Plasmodium vivax vivapain-2 0.045 0 0.5
Onchocerca volvulus 0.045 0 0.5
Giardia lamblia Cathepsin B precursor 0.0839 0.2072 0.5
Echinococcus granulosus cathepsin b 0.2327 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.045 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2327 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.2327 1 1
Onchocerca volvulus 0.045 0 0.5
Onchocerca volvulus 0.045 0 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.2327 1 1
Echinococcus multilocularis cathepsin b 0.2327 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2327 1 1
Loa Loa (eye worm) hypothetical protein 0.2327 1 1
Giardia lamblia Cathepsin B precursor 0.0839 0.2072 0.5
Entamoeba histolytica cysteine proteinase, putative 0.045 0 0.5
Onchocerca volvulus Cathepsin L homolog 0.045 0 0.5
Onchocerca volvulus 0.045 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.045 0 0.5
Giardia lamblia Cathepsin B precursor 0.0839 0.2072 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2327 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.045 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0839 0.2072 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0839 0.2072 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0839 0.2072 0.2072
Onchocerca volvulus Cathepsin L homolog 0.045 0 0.5
Toxoplasma gondii cathepsin B 0.0839 0.2072 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0839 0.2072 1
Entamoeba histolytica cysteine proteinase, putative 0.045 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.045 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0839 0.2072 0.2072
Onchocerca volvulus Cathepsin F homolog 0.045 0 0.5
Plasmodium vivax vivapain-2 0.045 0 0.5
Onchocerca volvulus 0.045 0 0.5
Echinococcus multilocularis cathepsin b 0.2327 1 1
Onchocerca volvulus 0.045 0 0.5
Entamoeba histolytica cysteine protease, putative 0.045 0 0.5
Echinococcus granulosus cathepsin b 0.2327 1 1

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 7.3 Reversal of BCRP-mediated drug resistant in human MCF7-MX100 cells assessed as potentiation of topotecan-induced cytotoxicity at 1 uM after 5 days by MTS assay ChEMBL. 22743241
FC (binding) = 12.1 Reversal of BCRP-mediated drug resistant in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity at 1 uM after 5 days by MTS assay ChEMBL. 22743241
IC50 (ADMET) > 100 uM Cytotoxicity against mouse L929 cells after 5 days by MTS assay ChEMBL. 22743241
Ratio (binding) = 6 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay relative to PTX alone treated cell ChEMBL. 25985195

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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