Detailed information for compound 1565571

Basic information

Technical information
  • TDR Targets ID: 1565571
  • Name: (E)-1-(1,3-benzodioxol-5-yl)-3-naphthalen-2-y lprop-2-en-1-one
  • MW: 302.323 | Formula: C20H14O3
  • H donors: 0 H acceptors: 1 LogP: 4.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)OCO2)/C=C/c1ccc2c(c1)cccc2
  • InChi: 1S/C20H14O3/c21-18(17-8-10-19-20(12-17)23-13-22-19)9-6-14-5-7-15-3-1-2-4-16(15)11-14/h1-12H,13H2/b9-6+
  • InChiKey: IFEBDAYPINJUQI-RMKNXTFCSA-N  

Network

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Synonyms

  • (E)-1-(1,3-benzodioxol-5-yl)-3-(2-naphthyl)prop-2-en-1-one
  • (E)-1-(1,3-benzodioxol-5-yl)-3-naphthalen-2-yl-prop-2-en-1-one
  • T5687931
  • ZINC05129182

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 ulcerans DNA gyrase subunit B 0.0066 0.055 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0113 0.1237 0.1283
Schistosoma mansoni DNA topoisomerase II 0.0113 0.1237 0.2088
Brugia malayi nuclear hormone receptor 0.0311 0.4123 0.6963
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0161 0.1947 0.3288
Schistosoma mansoni DNA topoisomerase type I 0.0151 0.1792 0.3027
Loa Loa (eye worm) TOPoisomerase family member 0.0113 0.1237 0.2088
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0113 0.1237 0.1237
Loa Loa (eye worm) hypothetical protein 0.0076 0.0704 0.1189
Entamoeba histolytica dual specificity protein phosphatase, putative 0.0688 0.9638 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0434 0.5921 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0434 0.5921 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0076 0.0703 0.1659
Plasmodium vivax topoisomerase I, putative 0.0151 0.1792 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0107 0.1148 0.6403
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0434 0.5921 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0113 0.1237 0.2088
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.0688 0.9638 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0066 0.055 0.5
Loa Loa (eye worm) DNA topoisomerase I 0.0151 0.1792 0.3027
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0151 0.1792 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0259 0.0438
Leishmania major DNA topoisomerase IB, large subunit 0.0151 0.1792 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0151 0.1792 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0076 0.0703 0.1659
Loa Loa (eye worm) hypothetical protein 0.0076 0.0704 0.1189
Schistosoma mansoni DNA topoisomerase type I 0.0151 0.1792 0.3027
Leishmania major mitochondrial DNA topoisomerase II 0.0127 0.1438 0.8024
Schistosoma mansoni DNA topoisomerase type I 0.0151 0.1792 0.3027
Brugia malayi DNA topoisomerase I 0.0151 0.1792 0.3027
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0161 0.1947 0.3288
Brugia malayi Probable DNA topoisomerase II 0.0113 0.1237 0.2088
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0161 0.1947 0.1947
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0076 0.0703 0.1659
Loa Loa (eye worm) hypothetical protein 0.0046 0.0259 0.0438
Toxoplasma gondii DNA topoisomerase 2, putative 0.0113 0.1237 0.5527
Entamoeba histolytica DNA topoisomerase II, putative 0.0113 0.1237 0.1283
Loa Loa (eye worm) hypothetical protein 0.0304 0.4024 0.6795
Trypanosoma brucei DNA topoisomerase ii 0.0127 0.1438 0.8024
Plasmodium falciparum DNA topoisomerase 2 0.0113 0.1237 0.5527
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0161 0.1947 0.3288
Leishmania major DNA topoisomerase ii 0.0107 0.1148 0.6403
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0311 0.4123 0.6963
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0318 0.4235 1
Chlamydia trachomatis DNA gyrase subunit B 0.0066 0.055 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0434 0.5921 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0161 0.1947 0.3288
Plasmodium falciparum topoisomerase I 0.0151 0.1792 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0127 0.1438 0.8024
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0113 0.1237 0.2088
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0127 0.1438 0.8024
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0066 0.055 0.5
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0107 0.1148 0.6403
Echinococcus multilocularis DNA topoisomerase 1 0.0151 0.1792 0.3027
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0161 0.1947 0.3288
Toxoplasma gondii DNA topoisomerase I, putative 0.0151 0.1792 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0029 0.0017 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0434 0.5921 0.5921
Trypanosoma cruzi DNA topoisomerase II, putative 0.0107 0.1148 0.6403
Plasmodium vivax DNA topoisomerase II, putative 0.0113 0.1237 0.5527
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0066 0.055 0.5
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0113 0.1237 0.2088
Trypanosoma cruzi DNA topoisomerase II, putative 0.0107 0.1148 0.6403
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0161 0.1947 0.1947
Echinococcus granulosus DNA topoisomerase 1 0.0151 0.1792 0.1792
Giardia lamblia DNA topoisomerase II 0.0107 0.1151 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 12 % Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry ChEMBL. 22136336
Inhibition (binding) = 15 % Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry ChEMBL. 22136336

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

1 literature reference was collected for this gene.

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