Detailed information for compound 72371

Basic information

Technical information
  • TDR Targets ID: 72371
  • Name: 5-[1-(4-bromophenyl)ethyl]-6-methoxy-1,3-benz odioxole
  • MW: 335.193 | Formula: C16H15BrO3
  • H donors: 0 H acceptors: 0 LogP: 4.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2OCOc2cc1C(c1ccc(cc1)Br)C
  • InChi: 1S/C16H15BrO3/c1-10(11-3-5-12(17)6-4-11)13-7-15-16(20-9-19-15)8-14(13)18-2/h3-8,10H,9H2,1-2H3
  • InChiKey: PVJDQUXSJBSMJX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC359295

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
Plasmodium falciparum diacylglycerol O-acyltransferase 0.009 0.037 0.0963
Loa Loa (eye worm) hypothetical protein 0.0048 0.0112 0.0132
Trichomonas vaginalis abcb9, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0042 0.0077 0.0248
Loa Loa (eye worm) hypothetical protein 0.0048 0.0112 0.0132
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0048 0.0112 0.0862
Echinococcus granulosus multidrug resistance protein 1 0.0042 0.0077 0.0142
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0048 0.0112 0.0862
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.012 0.0555 0.102
Plasmodium falciparum plasmepsin I 0.0538 0.3114 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.009 0.037 0.0571
Plasmodium falciparum plasmepsin II 0.0538 0.3114 1
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.009 0.037 0.0609
Trypanosoma brucei glycerol uptake protein, putative 0.009 0.037 0.1042
Loa Loa (eye worm) hhat protein 0.009 0.037 0.0609
Plasmodium vivax aspartyl proteinase, putative 0.0538 0.3114 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0112 0.0361
Plasmodium vivax aspartyl protease, putative 0.0331 0.1849 0.5833
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0042 0.0077 0.0248
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.009 0.037 0.0963
Leishmania major glycerol uptake protein, putative 0.009 0.037 0.1168
Echinococcus granulosus multidrug resistance protein 1 0.0042 0.0077 0.0142
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis taga, putative 0.0042 0.0077 0.0248
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Entamoeba histolytica hypothetical protein 0.0048 0.0112 0.0069
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0538 0.3114 0.5695
Schistosoma mansoni spingomyelin synthetase-related 0.0048 0.0112 0.0035
Plasmodium falciparum plasmepsin IV 0.0538 0.3114 1
Entamoeba histolytica hypothetical membrane-spanning protein 0.0048 0.0112 0.0069
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.009 0.037 0.0295
Brugia malayi diacylglycerol acyltransferase 0.009 0.037 0.3984
Entamoeba histolytica hypothetical protein, conserved 0.009 0.037 0.0571
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.009 0.037 0.0295
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0048 0.0112 0.0862
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0048 0.0112 0.0862
Trichomonas vaginalis ABC transporter, putative 0.0042 0.0077 0.0248
Plasmodium vivax aspartyl proteinase, putative 0.017 0.0866 0.2595
Schistosoma mansoni hypothetical protein 0.009 0.037 0.0295
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.009 0.037 0.068
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.009 0.037 0.068
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0538 0.3114 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0451 0.2581 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0112 0.0361
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0451 0.2581 1
Toxoplasma gondii aspartyl protease ASP3 0.0331 0.1849 0.5833
Loa Loa (eye worm) multidrug resistance protein 3 0.0042 0.0077 0.0067
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0112 0.0361
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0042 0.0077 0.0142
Echinococcus multilocularis multidrug resistance protein 1 0.0042 0.0077 0.0142
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.009 0.037 0.068
Plasmodium falciparum plasmepsin VI 0.0538 0.3114 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Toxoplasma gondii hypothetical protein 0.009 0.037 0.0963
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Loa Loa (eye worm) hypothetical protein 0.0048 0.0112 0.0132
Entamoeba histolytica hypothetical protein 0.0048 0.0112 0.0069
Plasmodium vivax aspartyl protease, putative 0.0331 0.1849 0.5833
Loa Loa (eye worm) hypothetical protein 0.0827 0.4888 0.8983
Echinococcus multilocularis ATP binding cassette sub family B 0.0041 0.0075 0.0137
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.009 0.037 0.0571
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0048 0.0112 0.0207
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.009 0.037 0.0963
Loa Loa (eye worm) hypothetical protein 0.0048 0.0112 0.0132
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0451 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.0917 0.5437 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.037 0.1187
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0042 0.0077 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.037 0.0609
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0042 0.0077 0.0067
Entamoeba histolytica hypothetical protein 0.0048 0.0112 0.0069
Entamoeba histolytica hypothetical protein, conserved 0.0878 0.5199 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0042 0.0077 0.0142
Loa Loa (eye worm) MBOAT family protein 0.009 0.037 0.0609
Loa Loa (eye worm) aspartyl protease 6 0.017 0.0866 0.1527
Brugia malayi Eukaryotic aspartyl protease family protein 0.017 0.0866 1
Echinococcus granulosus membrane bound acyltransferase:hhat 0.009 0.037 0.068
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.009 0.037 0.0963
Loa Loa (eye worm) hypothetical protein 0.017 0.0866 0.1527
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0042 0.0077 0.0248
Echinococcus granulosus sterol O acyltransferase 1 0.0917 0.5437 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.009 0.037 0.0609
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0042 0.0077 0.0142
Trypanosoma brucei glycerol uptake protein, putative 0.009 0.037 0.1042
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0451 0.2581 1
Echinococcus granulosus sphingomyelin synthase protein 1 0.0048 0.0112 0.0207
Trichomonas vaginalis conserved hypothetical protein 0.009 0.037 0.1187
Trichomonas vaginalis transmembrane protein nessy, putative 0.009 0.037 0.1187
Plasmodium vivax sphingomyelin synthase 2, putative 0.0048 0.0112 0.0116
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0538 0.3114 0.5728
Loa Loa (eye worm) hypothetical protein 0.0048 0.0112 0.0132
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0042 0.0077 0.0248
Schistosoma mansoni cathepsin D (A01 family) 0.1661 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.037 0.0609
Echinococcus granulosus o acyltransferase membrane bound domain 0.009 0.037 0.068
Entamoeba histolytica vacuolar protein sorting 26 0.009 0.037 0.0571
Brugia malayi MBOAT family protein 0.009 0.037 0.3984
Plasmodium falciparum plasmepsin VII 0.017 0.0866 0.2595
Loa Loa (eye worm) MBOAT family protein 0.009 0.037 0.0609
Echinococcus granulosus lysophospholipid acyltransferase 7 0.009 0.037 0.068
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0042 0.0077 0.0248
Leishmania major glycerol uptake protein, putative 0.009 0.037 0.1168
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0048 0.0112 0.0361
Brugia malayi Hhat protein 0.009 0.037 0.3984
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.012 0.0555 0.102
Loa Loa (eye worm) MBOAT family protein 0.009 0.037 0.0609
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0048 0.0112 0.0862
Plasmodium falciparum plasmepsin V 0.017 0.0866 0.2595
Trichomonas vaginalis conserved hypothetical protein 0.009 0.037 0.1187
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Entamoeba histolytica hypothetical protein 0.009 0.037 0.0571
Brugia malayi hypothetical protein 0.017 0.0866 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Toxoplasma gondii aspartyl protease 0.017 0.0866 0.2595
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0112 0.0361
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.009 0.037 0.068
Leishmania major hypothetical protein, conserved 0.009 0.037 0.1168
Brugia malayi ABC transporter family protein 0.0042 0.0077 0.0436
Brugia malayi Pepsin A precursor 0.017 0.0866 1
Leishmania major glycerol uptake protein, putative 0.009 0.037 0.1168
Schistosoma mansoni sterol O-acyltransferase 1 0.0917 0.5437 0.5401
Brugia malayi aspartic protease BmAsp-2, identical 0.017 0.0866 1
Entamoeba histolytica hypothetical protein 0.0048 0.0112 0.0069
Echinococcus multilocularis multidrug resistance protein 1 0.0042 0.0077 0.0142
Brugia malayi Sphingomyelin synthase-related 1 0.0048 0.0112 0.0862
Trichomonas vaginalis hypothetical protein 0.0048 0.0112 0.0361
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0048 0.0112 0.0116
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis porcupine, putative 0.009 0.037 0.1187
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.017 0.0866 0.2595
Brugia malayi aspartic protease BmAsp-1, identical 0.017 0.0866 1
Trichomonas vaginalis ABC transporter, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Plasmodium falciparum plasmepsin X 0.0331 0.1849 0.5833
Brugia malayi multidrug resistance protein 3 0.0042 0.0077 0.0436
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.009 0.037 0.068
Loa Loa (eye worm) hhat protein 0.009 0.037 0.0609
Brugia malayi MBOAT family protein 0.009 0.037 0.3984
Loa Loa (eye worm) hypothetical protein 0.0048 0.0112 0.0132
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.009 0.037 0.068
Loa Loa (eye worm) hypothetical protein 0.0538 0.3114 0.5695
Trichomonas vaginalis abcb9, putative 0.0042 0.0077 0.0248
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.009 0.037 0.0295
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Plasmodium falciparum plasmepsin VIII, putative 0.017 0.0866 0.2595
Loa Loa (eye worm) protein-tyrosine phosphatase 0.012 0.0555 0.0951
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.009 0.037 0.0571
Loa Loa (eye worm) hypothetical protein 0.009 0.037 0.0609
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0048 0.0112 0.0116
Treponema pallidum alginate O-acetylation protein (algI) 0.009 0.037 0.5
Entamoeba histolytica hypothetical protein 0.0048 0.0112 0.0069
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Echinococcus granulosus o acyltransferase membrane bound domain 0.009 0.037 0.068
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.009 0.037 0.068
Echinococcus multilocularis sterol O acyltransferase 1 0.0917 0.5437 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0538 0.3114 0.3061
Loa Loa (eye worm) hypothetical protein 0.017 0.0866 0.1527
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0042 0.0077 0.0248
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0042 0.0077 0.0142
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.017 0.0866 0.0794
Loa Loa (eye worm) hypothetical protein 0.0042 0.0077 0.0067
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0042 0.0077 0.0248
Echinococcus granulosus multidrug resistance protein 1 0.0042 0.0077 0.0142
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0451 0.2581 1
Plasmodium vivax aspartyl protease, putative 0.017 0.0866 0.2595
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.012 0.0555 0.102
Loa Loa (eye worm) aspartic protease BmAsp-1 0.017 0.0866 0.1527
Brugia malayi hypothetical protein 0.017 0.0866 1
Leishmania major glycerol uptake protein, putative 0.009 0.037 0.1168
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.009 0.037 0.0295
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0042 0.0077 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.009 0.037 0.068
Onchocerca volvulus 0.017 0.0866 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0075 0.0061
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0042 0.0077 0.0142
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0042 0.0077 0.0248
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.009 0.037 0.0295
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0041 0.0075 0.0137
Plasmodium vivax plasmepsin V, putative 0.017 0.0866 0.2595
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0042 0.0077 0.0142
Brugia malayi MBOAT family protein 0.009 0.037 0.3984
Toxoplasma gondii hypothetical protein 0.0048 0.0112 0.0116
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0538 0.3114 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0538 0.3114 0.5728
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis ABC transporter, putative 0.0042 0.0077 0.0248
Plasmodium vivax plasmepsin IV, putative 0.0538 0.3114 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0042 0.0077 0.0248
Schistosoma mansoni zinc finger protein 0.009 0.037 0.0295
Brugia malayi MBOAT family protein 0.009 0.037 0.3984
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.009 0.037 0.068
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.009 0.037 0.068
Onchocerca volvulus 0.017 0.0866 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0042 0.0077 0.0142
Toxoplasma gondii aspartyl protease ASP1 0.0538 0.3114 1
Brugia malayi MBOAT family protein 0.009 0.037 0.3984
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0042 0.0077 0.0142
Trichomonas vaginalis abcb9, putative 0.0042 0.0077 0.0248
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.012 0.0555 0.0481
Onchocerca volvulus 0.0042 0.0077 0.0436
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.012 0.0555 0.102
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.009 0.037 0.068
Onchocerca volvulus 0.009 0.037 0.3984
Echinococcus granulosus o acyltransferase membrane bound domain 0.009 0.037 0.068
Plasmodium falciparum plasmepsin IX 0.0331 0.1849 0.5833
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.009 0.037 0.0295
Loa Loa (eye worm) hypothetical protein 0.0042 0.0077 0.0067
Leishmania major glycerol uptake protein, putative 0.009 0.037 0.1168
Plasmodium falciparum plasmepsin III 0.017 0.0866 0.2595
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0048 0.0112 0.0116
Plasmodium vivax sphingomyelin synthase 1, putative 0.0048 0.0112 0.0116
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0042 0.0077 0.0142
Schistosoma mansoni memapsin-2 (A01 family) 0.0985 0.5856 0.5824
Brugia malayi Protein-tyrosine phosphatase containing protein 0.012 0.0555 0.6229
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0042 0.0077 0.0248
Trichomonas vaginalis ABC transporter, putative 0.0042 0.0077 0.0248

Activities

Activity type Activity value Assay description Source Reference
ILS (functional) NT 0 % Percent increase in life span (ILS) was measured on P388 cells which were inoculated intraperitoneally in CD2F1 mice ChEMBL. 2821258

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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