Detailed information for compound 1608404

Basic information

Technical information
  • TDR Targets ID: 1608404
  • Name: methyl 3,5-bis[[3,5-bis[(4-bromophenyl)methox y]phenyl]methoxy]benzoate
  • MW: 1088.46 | Formula: C50H40Br4O8
  • H donors: 0 H acceptors: 1 LogP: 13.33 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1cc(OCc2cc(OCc3ccc(cc3)Br)cc(c2)OCc2ccc(cc2)Br)cc(c1)OCc1cc(OCc2ccc(cc2)Br)cc(c1)OCc1ccc(cc1)Br
  • InChi: 1S/C50H40Br4O8/c1-56-50(55)39-22-48(61-31-37-18-44(57-27-33-2-10-40(51)11-3-33)24-45(19-37)58-28-34-4-12-41(52)13-5-34)26-49(23-39)62-32-38-20-46(59-29-35-6-14-42(53)15-7-35)25-47(21-38)60-30-36-8-16-43(54)17-9-36/h2-26H,27-32H2,1H3
  • InChiKey: DVTUWKLQXMHBSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,5-bis[[3,5-bis[(4-bromophenyl)methoxy]phenyl]methoxy]benzoic acid methyl ester
  • 3,5-bis[[3,5-bis[(4-bromobenzyl)oxy]benzyl]oxy]benzoic acid methyl ester
  • NSC700528
  • NCI60_036139

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
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0039 0.0032 0.0032
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0067 0.0067
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0113 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.0339 0.7477
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0062 0.0097 0.0098
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0062 0.0097 0.0097
Brugia malayi Smad1 0.0033 0.0016 0.0016
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0185 0.0446 0.0446
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0062 0.0097 0.0098
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0113 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0311 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0204 0.4316
Echinococcus granulosus microtubule associated protein 2 0.354 0.995 0.9987
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0185 0.0446 0.0447
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0113 0.0113
Loa Loa (eye worm) MH2 domain-containing protein 0.049 0.1309 0.1314
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0204 0.4316
Schistosoma mansoni microtubule-associated protein tau 0.354 0.995 0.995
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0016 0.0016
Schistosoma mansoni protein kinase 0.3558 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0185 0.0446 0.0447
Loa Loa (eye worm) hypothetical protein 0.0038 0.0028 0.0028
Echinococcus granulosus Smad4 0.0033 0.0016 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0262 0.5673
Loa Loa (eye worm) hypothetical protein 0.1048 0.2891 0.2902
Loa Loa (eye worm) hypothetical protein 0.1048 0.2891 0.2902
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1048 0.2891 0.2891
Brugia malayi RNA binding protein 0.0068 0.0113 0.0113
Brugia malayi MH2 domain containing protein 0.049 0.1309 0.1309
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0113 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0311 0.684
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0185 0.0446 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0146 0.0336 0.0337
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.1061 0.2928 0.2938
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0021 0.0021
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1061 0.2928 0.2942
Toxoplasma gondii target of rapamycin (TOR), putative 0.0138 0.0311 1
Onchocerca volvulus 0.1048 0.2891 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0232 0.4963
Trichomonas vaginalis PIKK family atypical protein kinase 0.0185 0.0446 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0062 0.0097 0.0267
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0021 0.0021
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0185 0.0446 0.0448
Loa Loa (eye worm) phosphatidylinositol 3 0.0062 0.0097 0.0098
Loa Loa (eye worm) hypothetical protein 0.0051 0.0067 0.0067
Echinococcus granulosus tar DNA binding protein 0.0068 0.0113 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.0185 0.0446 1
Schistosoma mansoni serine/threonine protein kinase 0.1061 0.2928 0.2928
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0113 0.0113
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1048 0.2891 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.0339 0.7477
Schistosoma mansoni protein kinase 0.2509 0.703 0.703
Loa Loa (eye worm) hypothetical protein 0.1048 0.2891 0.2902
Loa Loa (eye worm) hypothetical protein 0.0102 0.021 0.0211
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0016 0.0016
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0113 0.0113
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1061 0.2928 0.2938
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0113 0.0113
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0185 0.0446 0.1481
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0185 0.0446 0.0446
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0016 0.0016
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0147 0.0339 0.6934
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0067 0.0067
Brugia malayi MH1 domain containing protein 0.0033 0.0016 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0205 0.4327
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0235 0.5037
Loa Loa (eye worm) RNA binding protein 0.0068 0.0113 0.0113
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0088 0.0169 0.0518
Entamoeba histolytica hypothetical protein 0.0146 0.0336 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0273 0.594
Echinococcus multilocularis smad 0.0033 0.0016 0.0016
Echinococcus granulosus smad 0.0033 0.0016 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0097 0.1803
Echinococcus multilocularis 0.2509 0.703 0.7065
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0097 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0185 0.0446 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0097 0.0097
Schistosoma mansoni rap gtpase-activating protein 0.1048 0.2891 0.2891
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.1061 0.2928 0.2942
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0097 0.1803
Echinococcus multilocularis Smad4 0.0033 0.0016 0.0016
Entamoeba histolytica hypothetical protein 0.0146 0.0336 0.7408
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0016 0.0016
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0185 0.0446 1
Loa Loa (eye worm) transcription factor SMAD2 0.049 0.1309 0.1314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0097 0.1803
Schistosoma mansoni serine/threonine protein kinase 0.1061 0.2928 0.2928
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0147 0.0339 0.1109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0235 0.5037
Schistosoma mansoni hypothetical protein 0.0146 0.0336 0.0336
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1061 0.2928 0.2938
Loa Loa (eye worm) Smad1 0.0033 0.0016 0.0016
Echinococcus granulosus Vam6:Vps39 protein 0.1048 0.2891 0.2902
Brugia malayi hypothetical protein 0.0146 0.0336 0.0336
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0204 0.4316
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0035 0.0021 0.0021
Brugia malayi MH2 domain containing protein 0.0033 0.0016 0.0016
Entamoeba histolytica hypothetical protein 0.0146 0.0336 0.7408
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0113 0.0113
Schistosoma mansoni cellular tumor antigen P53 0.0102 0.021 0.021
Brugia malayi MH1 domain containing protein 0.0033 0.0016 0.0016
Brugia malayi TAR-binding protein 0.0068 0.0113 0.0113
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0067 0.0067
Schistosoma mansoni smad1 5 8 and 0.0033 0.0016 0.0016
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.2509 0.703 0.7056
Schistosoma mansoni smad 0.0033 0.0016 0.0016
Brugia malayi MH2 domain containing protein 0.0033 0.0016 0.0016
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1048 0.2891 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0185 0.0446 0.1481
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.0339 0.7477
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0062 0.0097 0.0267
Echinococcus multilocularis microtubule associated protein 2 0.354 0.995 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.0339 0.7477
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0035 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0035 0.0021 0.0021
Schistosoma mansoni smad1 5 8 and 0.0033 0.0016 0.0016
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.1061 0.2928 0.2938
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0016 0.0016
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0185 0.0446 1
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.1048 0.2891 0.2906
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1048 0.2891 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0311 0.684
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0113 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0205 0.4327
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0185 0.0446 1
Schistosoma mansoni transcription factor LCR-F1 0.0146 0.0336 0.0336
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0235 0.5037
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.1048 0.2891 0.2902
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0097 0.1803
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0146 0.0336 0.0337
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0205 0.4327
Brugia malayi Protein kinase domain containing protein 0.1061 0.2928 0.2928
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158 0.0369 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0147 0.0339 0.7477
Entamoeba histolytica hypothetical protein 0.0146 0.0336 0.7408
Echinococcus granulosus serine protein kinase ATM 0.0035 0.0021 0.0021
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0205 0.4327
Echinococcus granulosus tumor protein p63 0.0695 0.1891 0.1898
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0032 0.0266
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0039 0.0032 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0311 0.684
Brugia malayi Temporarily assigned gene name protein 59 0.1048 0.2891 0.2891
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0232 0.4963
Schistosoma mansoni hypothetical protein 0.1048 0.2891 0.2891
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.3545 0.9964 1
Schistosoma mansoni vam6/vps39 related 0.1048 0.2891 0.2891
Giardia lamblia GTOR 0.0185 0.0446 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0077 0.0139 0.0413
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0016 0.0016
Onchocerca volvulus 0.0102 0.021 0.0725
Schistosoma mansoni smad1 5 8 and 0.0033 0.0016 0.0016
Echinococcus multilocularis tumor protein p63 0.0695 0.1891 0.19
Echinococcus multilocularis serine protein kinase ATM 0.0035 0.0021 0.0021
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0062 0.0097 0.0267
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0185 0.0446 0.1481
Schistosoma mansoni hypothetical protein 0.0035 0.0021 0.0021
Schistosoma mansoni Smad4 0.0033 0.0016 0.0016
Echinococcus granulosus serine:threonine protein kinase mig 15 0.3545 0.9964 1
Echinococcus granulosus protein kinase 0.2509 0.703 0.7056
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1061 0.2928 0.2942
Loa Loa (eye worm) hypothetical protein 0.0035 0.0021 0.0021
Schistosoma mansoni fkbp-rapamycin associated protein 0.0035 0.0021 0.0021
Brugia malayi hypothetical protein 0.1048 0.2891 0.2891
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 0.0062 0.0976
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0311 0.684
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0062 0.0097 0.0267
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0035 0.0021 0.0021
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0311 0.684
Trypanosoma cruzi target of rapamycin kinase 3 0.0147 0.0339 0.1109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0311 0.684
Schistosoma mansoni protein kinase 0.1061 0.2928 0.2928
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1048 0.2891 0.2891
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0185 0.0446 0.1481

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.852 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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