Detailed information for compound 38000

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.489 | Formula: C27H25NO8
  • H donors: 3 H acceptors: 3 LogP: 3.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1cccc(c1)O
  • InChi: 1S/C27H25NO8/c1-32-21-6-13(7-22(33-2)26(21)30)23-16-9-19-20(36-12-35-19)10-17(16)25(18-11-34-27(31)24(18)23)28-14-4-3-5-15(29)8-14/h3-10,18,23-25,28-30H,11-12H2,1-2H3/t18-,23+,24-,25+/m0/s1
  • InChiKey: YBIPRFWIJQFYKB-LVEBQJTPSA-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
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0042 0 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0058 0.0095 0.0091
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0846 0.4565 1
Loa Loa (eye worm) hypothetical protein 0.0742 0.3977 0.3952
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0058 0.0093 0.0089
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1803 1 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0742 0.3977 0.3975
Echinococcus granulosus Protein patched homolog 1 0.0742 0.3977 0.3975
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0042 0 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0846 0.4565 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1803 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1803 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1803 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0742 0.3977 0.3975
Loa Loa (eye worm) hypothetical protein 0.1803 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1803 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0742 0.3977 0.3975
Echinococcus granulosus glutamate receptor NMDA 0.0173 0.0746 0.0743
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.0025 0.0022
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0742 0.3977 0.3975
Loa Loa (eye worm) hypothetical protein 0.0058 0.0095 0.0054
Chlamydia trachomatis glutamine binding protein 0.0042 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1803 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1803 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0231 0.1076 0.1073
Echinococcus granulosus nmda type glutamate receptor 0.0185 0.0815 0.0812
Brugia malayi CHE-14 protein 0.0742 0.3977 0.3952
Echinococcus multilocularis glutamate receptor NMDA 0.0173 0.0746 0.0743
Echinococcus multilocularis nmda type glutamate receptor 0.0231 0.1076 0.1073
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0742 0.3977 0.3952
Schistosoma mansoni glutamate receptor NMDA 0.0202 0.0908 0.0905
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1803 1 1
Echinococcus multilocularis protein dispatched 1 0.0742 0.3977 0.3975
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0042 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0058 0.0095 0.0091
Echinococcus multilocularis nmda type glutamate receptor 0.0185 0.0815 0.0812
Schistosoma mansoni patched 1 0.0742 0.3977 0.3975
Echinococcus multilocularis protein patched 0.0742 0.3977 0.3975
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0846 0.4565 1
Echinococcus granulosus Niemann Pick C1 protein 0.0742 0.3977 0.3975
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0042 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0846 0.4565 1

Activities

Activity type Activity value Assay description Source Reference
Complex formation (functional) = 290 % Cellular protein-DNA complex formation at 10 uM. ChEMBL. 2158562
Complex formation (functional) = 290 % Effect on cellular protein DNA complex formation(%) at 10 microM in comparison with etoposide ChEMBL. 1312600
Complex formation (binding) = 290 % Percentage of intracellular covalent DNA-topoisomerase II complexes formed ChEMBL. 12014968
Complex formation (binding) = 290 % Percentage of intracellular covalent DNA-topoisomerase II complexes formed ChEMBL. 12014968
Complex formation (functional) = 290 % Cellular protein-DNA complex formation at 10 uM. ChEMBL. 2158562
Formation (functional) = 290 % Inhibition of cellular protein-DNA complex formation at 10 microM ChEMBL. 2167985
IC50 (functional) = 0.45 uM Concentration required for 50% reduction in KB cell number after 3-day incubation ChEMBL. 1312600
ID50 (functional) = 0.45 uM In vitro cytotoxicity against KB cells after a 3-day incubation. ChEMBL. 2158562
ID50 (functional) = 0.45 uM Concentration for 50% reduction in cell number after 3-day incubation ChEMBL. 2167985
ID50 (binding) = 5 uM Evaluated for inhibitory activity against DNA topoisomerase II ChEMBL. 2158562
ID50 (binding) = 5 uM Evaluated for inhibitory activity against DNA topoisomerase II ChEMBL. 2158562
ID50 (binding) = 25 uM Evaluated for the inhibition of human DNA Topoisomerase II ChEMBL. 1312600
ID50 (binding) = 25 uM Inhibitory activity against human DNA topoisomerase II ChEMBL. 2167985
ID50 (binding) = 25 uM Evaluated for the inhibition of human DNA Topoisomerase II ChEMBL. 1312600
ID50 (binding) = 25 uM Inhibitory activity against human DNA topoisomerase II ChEMBL. 2167985
Inhibition (binding) > 75 % Inhibition of DNA topoisomerase II at 100 uM. ChEMBL. 2158562
Inhibition (binding) > 75 % Inhibition of DNA topoisomerase II at 100 uM. ChEMBL. 2158562
Protein-DNA complex formation (functional) = 290 % Compound tested for ability to form a cellular covalent topoisomerase II-DNA complex. ChEMBL. 8691468
Protein-DNA complex formation (functional) = 290 % Compound tested for ability to form a cellular covalent topoisomerase II-DNA complex. ChEMBL. 8691468

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

5 literature references were collected for this gene.

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