Detailed information for compound 1653086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 906.077 | Formula: C49H67FN4O11
  • H donors: 2 H acceptors: 2 LogP: 5.68 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 2
  • SMILES: [18F]CCOC(COCCOCCOCCOCCOc1ccc(cn1)/C=C/c1ccc(cc1)NC)COCCOCCOCCOCCOc1ccc(cn1)/C=C/c1ccc(cc1)NC
  • InChi: 1S/C49H67FN4O11/c1-51-45-13-7-41(8-14-45)3-5-43-11-17-48(53-37-43)64-35-33-59-27-25-55-21-23-57-29-31-61-39-47(63-20-19-50)40-62-32-30-58-24-22-56-26-28-60-34-36-65-49-18-12-44(38-54-49)6-4-42-9-15-46(52-2)16-10-42/h3-18,37-38,47,51-52H,19-36,39-40H2,1-2H3/b5-3+,6-4+/i50-1
  • InChiKey: IMAJVVMFXGCMHD-UGRQAPGZSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0018 0.0019 0.0007
Leishmania major DNA topoisomerase ii 0.0063 0.0241 0.0214
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0816 0.3913 0.4806
Loa Loa (eye worm) hypothetical protein 0.0833 0.3998 0.4077
Echinococcus granulosus carbonic anhydrase 0.0833 0.3998 0.4919
Schistosoma mansoni RAR-like nuclear receptor 0.0018 0.0019 0.0023
Echinococcus multilocularis carbonic anhydrase 0.0833 0.3998 0.4911
Loa Loa (eye worm) hypothetical protein 0.0027 0.0064 0.0066
Schistosoma mansoni retinoic acid receptor RXR 0.0018 0.0019 0.0023
Brugia malayi intermediate filament protein 0.0027 0.0064 0.0076
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.168 0.8128 0.8289
Brugia malayi nuclear hormone receptor 0.0018 0.0019 0.002
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0019 0.002
Echinococcus granulosus dynactin 5 p25 0.0071 0.0277 0.0341
Echinococcus multilocularis ecdysone induced protein 78C 0.0018 0.0019 0.0007
Leishmania major carbonic anhydrase-like protein 0.168 0.8128 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.0377 0.517
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0018 0.0019 0.0023
Echinococcus multilocularis carbonic anhydrase 0.0833 0.3998 0.4911
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0225 0.1032 0.2452
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0911 0.4379 0.6099
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0071 0.0277 0.1184
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0068 0.0264 0.0197
Trichomonas vaginalis conserved hypothetical protein 0.2064 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0018 0.0019 0.0023
Schistosoma mansoni DNA topoisomerase II 0.0091 0.0377 0.0463
Brugia malayi DNA topoisomerase III beta-1 0.0028 0.0068 0.008
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.0019 0.002
Brugia malayi Probable DNA topoisomerase II 0.0091 0.0377 0.046
Loa Loa (eye worm) hypothetical protein 0.0833 0.3998 0.4077
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0833 0.3998 0.4917
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0091 0.0377 0.517
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.0019 0.002
Onchocerca volvulus 0.0027 0.0064 0.0659
Echinococcus granulosus lamin 0.0027 0.0064 0.0079
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0171 0.021
Brugia malayi nuclear receptor NHR-88 0.0018 0.0019 0.002
Echinococcus multilocularis thyroid hormone receptor alpha 0.0018 0.0019 0.0007
Wolbachia endosymbiont of Brugia malayi carbonic anhydrase 0.0041 0.013 0.0351
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0109 0.0134
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0018 0.0019 0.0023
Trypanosoma brucei carbonic anhydrase-like protein 0.168 0.8128 1
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0028 0.0068 0.0069
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0064 0.0076
Loa Loa (eye worm) TOPoisomerase family member 0.0091 0.0377 0.0384
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0071 0.0277 0.0211
Echinococcus granulosus roundabout 2 0.0017 0.0013 0.0016
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0041 0.013 0.0086
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.0019 0.002
Brugia malayi hypoxia-induced factor 1 0.0152 0.0671 0.0822
Loa Loa (eye worm) carbonic anhydrase 3 0.168 0.8128 0.8289
Brugia malayi Putative carbonic anhydrase 5 precursor 0.168 0.8128 1
Chlamydia trachomatis DNA gyrase subunit B 0.0256 0.1179 0.6322
Schistosoma mansoni intermediate filament proteins 0.0027 0.0064 0.0079
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.013 0.0077
Loa Loa (eye worm) hypothetical protein 0.2024 0.9806 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.0019 0.002
Trichomonas vaginalis conserved hypothetical protein 0.2064 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0091 0.0377 0.0311
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0091 0.0377 0.0463
Brugia malayi hypothetical protein 0.0036 0.0109 0.013
Plasmodium falciparum DNA gyrase subunit B 0.039 0.1834 0.4495
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0018 0.0019 0.0023
Plasmodium vivax DNA topoisomerase II, putative 0.0091 0.0377 0.1747
Brugia malayi hypothetical protein 0.0164 0.0733 0.0899
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0018 0.0019 0.0007
Chlamydia trachomatis DNA gyrase subunit B 0.039 0.1834 1
Schistosoma mansoni coup transcription factor 0.0018 0.0019 0.0023
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0019 0.002
Toxoplasma gondii hypothetical protein 0.0833 0.3998 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.168 0.8128 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.039 0.1834 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0063 0.0241 0.0245
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0028 0.0068 0.0084
Echinococcus granulosus lamin dm0 0.0027 0.0064 0.0079
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0019 0.0023
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0018 0.0019 0.0023
Entamoeba histolytica DNA topoisomerase II, putative 0.0091 0.0377 0.0428
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.0019 0.0019
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.039 0.1834 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0833 0.3998 0.4077
Entamoeba histolytica acetyltransferase, putative 0.0071 0.0277 0.029
Schistosoma mansoni carbonic anhydrase-related 0.0833 0.3998 0.4919
Onchocerca volvulus 0.0036 0.0109 0.13
Mycobacterium ulcerans DNA gyrase subunit B 0.039 0.1834 0.1779
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0019 0.0023
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0171 0.0766 0.0781
Echinococcus granulosus single minded 2 0.0036 0.0109 0.0134
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.168 0.8128 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0003 0.0003
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0091 0.0377 0.0448
Echinococcus multilocularis FTZ F1 alpha 0.0018 0.0019 0.0007
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0018 0.0019 0.0007
Schistosoma mansoni hypothetical protein 0.0036 0.0109 0.0134
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.0019 0.002
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0028 0.0068 0.0084
Entamoeba histolytica hypothetical protein 0.0036 0.0109 0.0056
Schistosoma mansoni lamin 0.0027 0.0064 0.0079
Trypanosoma cruzi DNA topoisomerase II, putative 0.0063 0.0241 0.0214
Echinococcus granulosus carbonic anhydrase 0.0833 0.3998 0.4919
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0833 0.3998 0.4917
Echinococcus granulosus carbonic anhydrase II 0.168 0.8128 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0019 0.002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.0019 0.0019
Schistosoma mansoni carbonic anhydrase 0.1507 0.7283 0.896
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.0019 0.002
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0018 0.0019 0.0023
Schistosoma mansoni single-minded 0.0049 0.0171 0.021
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1468 0.7096 1
Entamoeba histolytica hypothetical protein 0.0036 0.0109 0.0056
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0019 0.0007
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0833 0.3998 0.4917
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.0377 0.517
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0833 0.3998 0.4917
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.0671 0.0684
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0019 0.002
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0109 0.0118
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0109 0.0041
Onchocerca volvulus 0.0027 0.0064 0.0659
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0028 0.0068 0.0068
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.168 0.8128 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0018 0.0019 0.0023
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0064 0.0066
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.168 0.8128 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0225 0.1032 0.1196
Toxoplasma gondii DNA topoisomerase 2, putative 0.0091 0.0377 0.0785
Schistosoma mansoni nuclear hormone receptor 0.0018 0.0019 0.0023
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0018 0.0019 0.0007
Brugia malayi GRF zinc finger family protein 0.0028 0.0068 0.008
Entamoeba histolytica ankyrin, putative 0.0071 0.0277 0.029
Echinococcus multilocularis carbonic anhydrase II 0.168 0.8128 1
Brugia malayi ecdysteroid receptor 0.0018 0.0019 0.002
Brugia malayi PAS domain containing protein 0.0049 0.0171 0.0207
Entamoeba histolytica hypothetical protein 0.0036 0.0109 0.0056
Loa Loa (eye worm) hypothetical protein 0.0017 0.0013 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0019 0.002
Trypanosoma brucei DNA topoisomerase ii 0.0225 0.1032 0.1196
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0134 0.0587 0.0719
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.0019 0.002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0164 0.0733 0.0748
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0064 0.0066
Brugia malayi steroid hormone receptor 0.0018 0.0019 0.002
Brugia malayi Immunoglobulin I-set domain containing protein 0.0171 0.0766 0.0939
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Echinococcus granulosus carbonic anhydrase 0.0833 0.3998 0.4919
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.0019 0.002
Chlamydia trachomatis DNA topoisomerase I 0.0028 0.0068 0.008
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0109 0.0134
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1507 0.7283 1
Onchocerca volvulus 0.0156 0.0693 0.9743
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Schistosoma mansoni hypothetical protein 0.0833 0.3998 0.4919
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0019 0.002
Loa Loa (eye worm) hypothetical protein 0.0017 0.0013 0.0013
Loa Loa (eye worm) DNA topoisomerase III 0.0028 0.0068 0.0069
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0019 0.0007
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0595 0.2836 0.3884
Brugia malayi DNA topoisomerase III 0.0028 0.0068 0.008
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0018 0.0019 0.0023
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Echinococcus multilocularis carbonic anhydrase 0.0833 0.3998 0.4911
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0091 0.0377 0.046
Schistosoma mansoni steroid hormone receptor ad4bp 0.0018 0.0019 0.0023
Echinococcus multilocularis rho GTPase activating protein 20 0.0028 0.0068 0.0068
Echinococcus multilocularis lamin dm0 0.0027 0.0064 0.0063
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0225 0.1032 0.1196
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0028 0.0068 0.0084
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.039 0.1834 0.2447
Mycobacterium ulcerans carbonic anhydrase 0.1507 0.7283 0.7264
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0019 0.0023
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0091 0.0377 0.046
Plasmodium falciparum carbonic anhydrase 0.0833 0.3998 1
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0019 0.0023
Onchocerca volvulus Tyrosine kinase homolog 0.016 0.0711 1
Entamoeba histolytica carbonic anhydrase, putative 0.1507 0.7283 1
Schistosoma mansoni carbonic anhydrase-related 0.0833 0.3998 0.4919
Giardia lamblia DNA topoisomerase II 0.0079 0.0317 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.013 0.0077
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0018 0.0019 0.0023
Leishmania major carbonic anhydrase family protein, putative 0.1507 0.7283 0.8951
Echinococcus granulosus ecdysone induced protein 78C 0.0018 0.0019 0.0023
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Mycobacterium ulcerans transferase 0.0068 0.0264 0.0197
Onchocerca volvulus 0.0028 0.0068 0.0711
Echinococcus multilocularis musashi 0.0027 0.0064 0.0063
Trypanosoma cruzi DNA topoisomerase II, putative 0.0063 0.0241 0.0214
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0833 0.3998 0.4917
Mycobacterium leprae PROBABLE TRANSFERASE 0.0068 0.0264 0.0272
Loa Loa (eye worm) hypothetical protein 0.0063 0.0241 0.0245
Plasmodium falciparum DNA topoisomerase 2 0.0091 0.0377 0.0785
Schistosoma mansoni carbonic anhydrase-related 0.0833 0.3998 0.4919
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0063 0.0241 0.0214
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0109 0.013
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.168 0.8128 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0019 0.0023
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.0019 0.002
Echinococcus multilocularis lamin 0.0027 0.0064 0.0063
Echinococcus granulosus FTZ F1 alpha 0.0018 0.0019 0.0023
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0028 0.0068 0.0084
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.0019 0.0019
Leishmania major hypothetical protein, conserved 0.0041 0.013 0.0077
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.013 0.0077
Schistosoma mansoni lamin 0.0027 0.0064 0.0079
Entamoeba histolytica hypothetical protein 0.0036 0.0109 0.0056
Onchocerca volvulus 0.0068 0.0264 0.3545
Plasmodium vivax DNA gyrase subunit B, putative 0.039 0.1834 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0018 0.0019 0.0023
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.0019 0.0019
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0063 0.0241 0.0214
Loa Loa (eye worm) hypothetical protein 0.0027 0.0062 0.0063
Mycobacterium ulcerans hypothetical protein 0.0041 0.013 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.0019 0.0019
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0109 0.0118
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0071 0.0277 0.1184
Echinococcus granulosus intermediate filament protein 0.0027 0.0064 0.0079
Schistosoma mansoni carbonic anhydrase 0.0833 0.3998 0.4919
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.0264 0.0197
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.0019 0.0019
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0019 0.002
Leishmania major mitochondrial DNA topoisomerase II 0.0225 0.1032 0.1196

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 8.13 % ID/g Biodistribution in ICR mouse kidney at 925 KBq, iv after 2 mins by gamma counting ChEMBL. 22011144

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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