Detailed information for compound 436500

Basic information

Technical information
  • TDR Targets ID: 436500
  • Name: 5-ethoxy-6-(5-ethoxy-7-methyl-1,4-dioxonaphth alen-2-yl)-7-methylnaphthalene-1,4-dione
  • MW: 430.449 | Formula: C26H22O6
  • H donors: 0 H acceptors: 4 LogP: 4.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1c(c(C)cc2c1C(=O)C=CC2=O)C1=CC(=O)c2c(C1=O)cc(cc2OCC)C
  • InChi: 1S/C26H22O6/c1-5-31-21-10-13(3)9-16-23(21)20(29)12-17(25(16)30)22-14(4)11-15-18(27)7-8-19(28)24(15)26(22)32-6-2/h7-12H,5-6H2,1-4H3
  • InChiKey: LVXQBMWGOIRFRS-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-ethoxy-6-(5-ethoxy-7-methyl-1,4-dioxo-2-naphthyl)-7-methyl-naphthalene-1,4-dione
  • 5-ethoxy-6-(5-ethoxy-7-methyl-1,4-dioxo-2-naphthyl)-7-methylnaphthalene-1,4-dione
  • 5-ethoxy-6-(5-ethoxy-7-methyl-1,4-dioxo-naphthalen-2-yl)-7-methyl-naphthalene-1,4-dione
  • 5-ethoxy-6-(5-ethoxy-1,4-diketo-7-methyl-2-naphthyl)-7-methyl-1,4-naphthoquinone

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 0.0484 0.5 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0484 0.5 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0484 0.5 0.5
Onchocerca volvulus 0.0484 0.5 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0484 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0484 0.5 0.5
Toxoplasma gondii kringle domain-containing protein 0.0484 0.5 0.5
Brugia malayi Kringle domain containing protein 0.0484 0.5 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0484 0.5 0.5
Leishmania major hypothetical protein, conserved 0.0484 0.5 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0484 0.5 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0484 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.58 uM Cytotoxicity against mouse EAC cells after 24 hrs by MTT assay ChEMBL. 17400463
IC50 (functional) = 0.58 uM Cytotoxicity against mouse Ehrlich ascites carcinoma cells after 24 hrs by MTT assay ChEMBL. 18281125
IC50 (functional) = 1.07 uM Cytotoxicity against human A375 cells after 24 hrs by MTT assay ChEMBL. 17400463
IC50 (functional) = 1.07 uM Cytotoxicity against human A375 cells after 24 hrs by MTT assay ChEMBL. 17400463
IC50 (functional) = 1.07 uM Cytotoxicity against human A375 cells after 24 hrs by MTT assay ChEMBL. 18281125
IC50 (functional) = 1.1 uM Cytotoxicity against human A375 cells ChEMBL. 20615584
IC50 (functional) = 2.39 uM Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay ChEMBL. 17400463
IC50 (functional) = 2.39 uM Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay ChEMBL. 17400463
IC50 (functional) = 2.39 uM Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay ChEMBL. 18281125
IC50 (functional) = 2.4 uM Cytotoxicity against human Hep2 cells ChEMBL. 20615584
IC50 (functional) = 15.9 uM Cytotoxicity against human A431 cells by MTT assay ChEMBL. 18281125
IC50 (functional) = 18.95 uM Cytotoxicity against human MCF7 cells by MTT assay ChEMBL. 18281125
IC50 (functional) = 30 uM Cytotoxicity against human HL60 cells ChEMBL. 20615584
IC50 (functional) = 30.07 uM Cytotoxicity against human HL60 cells by MTT assay ChEMBL. 18281125
IC50 (functional) = 40 uM Cytotoxicity against human K562 cells ChEMBL. 20615584
IC50 (functional) = 40.16 uM Cytotoxicity against human K562 cells by MTT assay ChEMBL. 18281125
IC50 (ADMET) = 55.49 uM Cytotoxicity against human PBMCs after 24 hrs by MTT assay ChEMBL. 17400463
IC50 (ADMET) = 55.49 uM Cytotoxicity against human PBMCs after 24 hrs by MTT assay ChEMBL. 17400463
IC50 (ADMET) = 55.49 uM Cytotoxicity against human PBMC cells after 24 hrs by MTT assay ChEMBL. 18281125
IC50 (ADMET) = 55.5 uM Cytotoxicity against human PBMC ChEMBL. 20615584

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 18281125
Homo sapiens ChEMBL23 17400463

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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