Detailed information for compound 1463968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.344 | Formula: C19H18O4
  • H donors: 0 H acceptors: 1 LogP: 3.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)OCC1OC1
  • InChi: 1S/C19H18O4/c1-21-16-9-5-15(6-10-16)19(20)11-4-14-2-7-17(8-3-14)22-12-18-13-23-18/h2-11,18H,12-13H2,1H3/b11-4+
  • InChiKey: PCKCYNXIGVRIFI-NYYWCZLTSA-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
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.145 0.2695 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.145 0.2695 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0285 0.0285 0.09
Trypanosoma cruzi DNA topoisomerase II, putative 0.1165 0.2104 0.7549
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.498 1 1
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0285 0.0285 0.09
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.498 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.2618 0.5111 0.4968
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0285 0.0285 0.0979
Brugia malayi Probable DNA topoisomerase II 0.145 0.2695 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0285 0.0285 0.0979
Mycobacterium ulcerans DNA gyrase subunit B 0.2618 0.5111 0.4968
Loa Loa (eye worm) TOPoisomerase family member 0.145 0.2695 1
Brugia malayi DNA topoisomerase III 0.0285 0.0285 0.09
Mycobacterium ulcerans DNA gyrase subunit A 0.498 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.145 0.2695 1
Loa Loa (eye worm) hypothetical protein 0.0648 0.1034 0.3838
Loa Loa (eye worm) hypothetical protein 0.0648 0.1034 0.3838
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.145 0.2695 1
Plasmodium falciparum DNA gyrase subunit B 0.2618 0.5111 0.4968
Leishmania major DNA topoisomerase ii 0.1165 0.2104 0.7549
Toxoplasma gondii DNA topoisomerase 2, putative 0.145 0.2695 0.2481
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0285 0.0285 0.09
Plasmodium falciparum DNA topoisomerase 2 0.145 0.2695 0.2481
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0285 0.0285 0.0787
Plasmodium vivax DNA gyrase subunit A, putative 0.498 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.017 0.0047 0.0173
Trypanosoma brucei DNA topoisomerase II beta, putative 0.1165 0.2104 0.7549
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.145 0.2695 1
Chlamydia trachomatis DNA gyrase subunit B 0.2618 0.5111 0.4968
Plasmodium falciparum DNA gyrase subunit A 0.498 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.2618 0.5111 0.4968
Onchocerca volvulus DNA topoisomerase 2 homolog 0.145 0.2695 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.498 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.145 0.2695 1
Plasmodium vivax DNA topoisomerase II, putative 0.145 0.2695 0.2481
Chlamydia trachomatis DNA gyrase subunit A 0.0517 0.0764 0.0494
Giardia lamblia DNA topoisomerase II 0.1325 0.2436 1
Loa Loa (eye worm) hypothetical protein 0.0517 0.0764 0.2836
Brugia malayi GRF zinc finger family protein 0.0285 0.0285 0.09
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0933 0.1625 0.1379
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.2618 0.5111 0.4968
Loa Loa (eye worm) DNA topoisomerase III 0.0285 0.0285 0.1057
Entamoeba histolytica DNA topoisomerase II, putative 0.145 0.2695 1
Trypanosoma brucei DNA topoisomerase ii 0.145 0.2695 1
Echinococcus multilocularis rho GTPase activating protein 20 0.0285 0.0285 0.09
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0285 0.0285 0.0787
Schistosoma mansoni DNA topoisomerase II 0.145 0.2695 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.145 0.2695 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.145 0.2695 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.145 0.2695 1
Loa Loa (eye worm) hypothetical protein 0.0517 0.0764 0.2836
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0285 0.0285 0.1057
Brugia malayi DNA topoisomerase III beta-1 0.0285 0.0285 0.09
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.2374 0.4607 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.498 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.1165 0.2104 0.7549
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.2618 0.5111 0.4968
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.1165 0.2104 0.7549
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.145 0.2695 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.86 uM Cytotoxicity against human MCF7 cells by MTT assay ChEMBL. 21115246
IC50 (functional) = 30.43 uM Cytotoxicity against human HCT15 cells by MTT assay ChEMBL. 21115246
IC50 (functional) = 33.47 uM Cytotoxicity against human K562 cells by MTT assay ChEMBL. 21115246
IC50 (functional) = 36.89 uM Cytotoxicity against human DU145 cells by MTT assay ChEMBL. 21115246
Inhibition (binding) = 0 % Inhibition of human topoisomerase 1-mediated relaxation of supercoiled pBR322 at 100 uM by agarose gel electrophoresis ChEMBL. 21115246
Inhibition (binding) = 15.18 % Inhibition of human topoisomerase 2-mediated relaxation of supercoiled pBR322 at 20 uM by agarose gel electrophoresis ChEMBL. 21115246
Inhibition (binding) = 22.03 % Inhibition of human topoisomerase 2-mediated relaxation of supercoiled pBR322 at 100 uM by agarose gel electrophoresis ChEMBL. 21115246

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21115246

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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