Detailed information for compound 1526379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.331 | Formula: C18H18O7
  • H donors: 3 H acceptors: 4 LogP: 1.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCC(COc1cc(O)c2c(c1)oc1c(c2=O)cccc1)O
  • InChi: 1S/C18H18O7/c19-5-6-23-9-11(20)10-24-12-7-14(21)17-16(8-12)25-15-4-2-1-3-13(15)18(17)22/h1-4,7-8,11,19-21H,5-6,9-10H2
  • InChiKey: SQVKPNBZCABEJM-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.068 0.8004 0.8004
Toxoplasma gondii kringle domain-containing protein 0.0673 0.785 0.5
Onchocerca volvulus 0.068 0.8004 0.8004
Loa Loa (eye worm) hypothetical protein 0.0673 0.785 0.785
Brugia malayi Protein kinase domain containing protein 0.0673 0.785 0.785
Plasmodium falciparum cysteine repeat modular protein 1 0.0673 0.785 0.5
Onchocerca volvulus 0.068 0.8004 0.8004
Onchocerca volvulus 0.068 0.8004 0.8004
Loa Loa (eye worm) hypothetical protein 0.0764 1 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0673 0.785 0.785
Echinococcus multilocularis tissue type plasminogen activator 0.0673 0.785 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0673 0.785 0.5
Onchocerca volvulus 0.0764 1 1
Leishmania major hypothetical protein, conserved 0.0673 0.785 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.068 0.8004 0.8004
Trypanosoma cruzi hypothetical protein, conserved 0.0673 0.785 0.5
Schistosoma mansoni hypothetical protein 0.068 0.8004 1
Brugia malayi SEA domain containing protein 0.068 0.8004 0.8004
Onchocerca volvulus 0.068 0.8004 0.8004
Echinococcus granulosus tissue type plasminogen activator 0.0673 0.785 0.5
Schistosoma mansoni hypothetical protein 0.0673 0.785 0.9757
Onchocerca volvulus 0.0673 0.785 0.785
Brugia malayi Kringle domain containing protein 0.0673 0.785 0.785
Loa Loa (eye worm) hypothetical protein 0.042 0.1817 0.1817

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.41 uM Cytotoxicity against human MDA-MB-231 cells after 2 days ChEMBL. 21419530
IC50 (functional) = 15.38 uM Cytotoxicity against human HeLa cells after 2 days ChEMBL. 21419530
IC50 (functional) = 15.55 uM Cytotoxicity against human DU145 cells after 2 days ChEMBL. 21419530
IC50 (functional) = 16.58 uM Cytotoxicity against human HL60 cells after 2 days ChEMBL. 21419530
IC50 (functional) = 46.7 uM Cytotoxicity against human HCT116 cells after 2 days ChEMBL. 21419530
Inhibition (binding) = 0 % Inhibition of human recombinant topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA at 20 uM after 30 mins using ethidium bromide staining by transillumination analysis ChEMBL. 21419530
Inhibition (binding) = 23.43 % Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 DNA at 10 uM after 30 mins using ethidium bromide staining by transillumination analysis ChEMBL. 21419530
Inhibition (binding) = 43.68 % Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 DNA at 20 uM after 30 mins using ethidium bromide staining by transillumination analysis ChEMBL. 21419530
Inhibition (binding) = 89.25 % Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 DNA at 100 uM after 30 mins using ethidium bromide staining by transillumination analysis ChEMBL. 21419530

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21419530

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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