Detailed information for compound 1847450

Basic information

Technical information
  • TDR Targets ID: 1847450
  • Name: 1-[(5R,6R,7R,9R)-4-amino-3-bromo-6-(tert-buty l-dimethylsilyl)oxy-9-[(tert-butyl-dimethylsi lyl)oxymethyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-th iaspiro[4.4]non-3-en-7-yl]-5-methylpyrimidine -2,4-dione
  • MW: 668.746 | Formula: C24H42BrN3O8SSi2
  • H donors: 2 H acceptors: 4 LogP: 4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC1=C(Br)S(=O)(=O)O[C@]21[C@@H](CO[Si](C(C)(C)C)(C)C)O[C@H]([C@@H]2O[Si](C(C)(C)C)(C)C)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C24H42BrN3O8SSi2/c1-14-12-28(21(30)27-19(14)29)20-17(35-39(10,11)23(5,6)7)24(16(26)18(25)37(31,32)36-24)15(34-20)13-33-38(8,9)22(2,3)4/h12,15,17,20H,13,26H2,1-11H3,(H,27,29,30)/t15-,17+,20-,24+/m1/s1
  • InChiKey: GJCJARHLMQOCIA-JCLLXNLSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(5R,6R,7R,9R)-4-amino-3-bromo-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-7-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(5R,6R,7R,9R)-4-amino-3-bromo-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-2,2-diketo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-7-yl]-5-methyl-pyrimidine-2,4-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0558 0.5915
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0081 0.0196
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0146 0.4124 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0462 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0535 0.556
Brugia malayi beta-lactamase 0.0035 0.0558 0.0733
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0256 0.1267
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1342 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0823 1
Trichomonas vaginalis esterase, putative 0.0035 0.0558 0.5915
Echinococcus multilocularis carbonic anhydrase 0.0054 0.1164 0.0913
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0497 0.0574
Schistosoma mansoni carbonic anhydrase-related 0.0054 0.1164 0.1965
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0536 0.13
Trichomonas vaginalis ribonuclease H1, putative 0.0027 0.0276 0.157
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0175 0.0018
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0558 0.5915
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0536 0.0676
Loa Loa (eye worm) hypothetical protein 0.0035 0.0558 0.0169
Schistosoma mansoni carbonic anhydrase-related 0.0054 0.1164 0.1965
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0462 0.444
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0146 0.4124 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0558 0.2643
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0462 0.444
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0146 0.4124 0.8519
Onchocerca volvulus 0.0035 0.0558 0.4094
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1342 0.2361
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1342 0.2771
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0536 0.0676
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0997 0.1875
Onchocerca volvulus 0.0035 0.0558 0.4094
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0558 0.029
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0146 0.4124 0.8519
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0044 0.0823 0.1996
Leishmania major hypothetical protein, conserved 0.0035 0.0558 0.0733
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0276 0.5
Toxoplasma gondii hypothetical protein 0.0054 0.1164 0.8324
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0248 0.1138
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0823 0.1421
Loa Loa (eye worm) hypothetical protein 0.0054 0.1164 0.1838
Loa Loa (eye worm) hypothetical protein 0.0035 0.0558 0.0169
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0044 0.0823 0.1996
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0329 0.2387
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0558 0.5915
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0349 0.0847
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0462 0.444
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0044 0.0823 0.1421
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0044 0.0823 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0054 0.1164 0.2307
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0256 0.1267
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1342 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0558 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0558 0.0733
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0054 0.1164 0.2307
Echinococcus granulosus carbonic anhydrase II 0.0146 0.4124 0.3957
Trypanosoma brucei unspecified product 0.0029 0.0349 0.0847
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0054 0.1164 0.2307
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0248 0.1138
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0558 0.0624
Loa Loa (eye worm) carbonic anhydrase 3 0.0146 0.4124 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0146 0.4124 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0558 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.0823 0.0899
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0054 0.1164 0.2307
Plasmodium falciparum carbonic anhydrase 0.0054 0.1164 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0349 0.0847
Mycobacterium leprae Probable lipase LipE 0.0035 0.0558 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0175 0.0018
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1342 0.1097
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0617 0.6827
Trypanosoma brucei ribonuclease H1 0.0027 0.0276 0.067
Echinococcus granulosus carbonic anhydrase 0.0054 0.1164 0.0913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0823 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0558 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0256 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0535 0.556
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0044 0.0823 0.1211
Echinococcus granulosus carbonic anhydrase 0.0054 0.1164 0.0913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0175 0.0018
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0106 0.2841 0.6666
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0823 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.2824 0.6417
Loa Loa (eye worm) hypothetical protein 0.0054 0.1164 0.1838
Giardia lamblia GTOR 0.0044 0.0823 1
Schistosoma mansoni carbonic anhydrase 0.0054 0.1164 0.1965
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0106 0.2824 0.6417
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.0276 0.5
Echinococcus multilocularis transcription factor eb 0.0106 0.2841 0.2638
Schistosoma mansoni carbonic anhydrase-related 0.0054 0.1164 0.1965
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0044 0.0823 0.1421
Echinococcus multilocularis tumor protein p63 0.0328 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0997 0.1875
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0349 0.0847
Echinococcus granulosus geminin 0.0167 0.4793 0.4645
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0349 0.0847
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0462 0.444
Echinococcus multilocularis carbonic anhydrase 0.0054 0.1164 0.0913
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0965 0.1524
Loa Loa (eye worm) hypothetical protein 0.0049 0.0997 0.138
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0044 0.0823 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0535 0.556
Toxoplasma gondii target of rapamycin (TOR), putative 0.0032 0.0462 0.1746
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0535 0.556
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0044 0.0823 0.1421
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0044 0.0823 0.1421
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1342 0.1274
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0558 0.0733
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0558 0.0624
Loa Loa (eye worm) hypothetical protein 0.0035 0.0558 0.0169
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1342 0.2361
Brugia malayi beta-lactamase family protein 0.0035 0.0558 0.0733
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0558 0.0733
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0044 0.0823 0.0562
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0558 0.1353
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0054 0.1164 0.1838
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0558 0.029
Onchocerca volvulus 0.0048 0.0965 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0558 0.0169
Schistosoma mansoni hypothetical protein 0.0054 0.1164 0.1965
Schistosoma mansoni hypothetical protein 0.0167 0.4793 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1164 0.1838
Echinococcus granulosus carbonic anhydrase 0.0054 0.1164 0.0913
Echinococcus multilocularis geminin 0.0167 0.4793 0.4645
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1342 1
Trypanosoma brucei RNA helicase, putative 0.01 0.2643 0.641
Onchocerca volvulus 0.0035 0.0558 0.4094
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1342 0.1097
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0535 0.556
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0997 0.138
Brugia malayi beta-lactamase family protein 0.0035 0.0558 0.0733
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0175 0.0018
Loa Loa (eye worm) hypothetical protein 0.0048 0.0965 0.1289
Schistosoma mansoni hypothetical protein 0.0167 0.4793 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0146 0.4124 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.6716 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0146 0.4124 1
Echinococcus multilocularis carbonic anhydrase II 0.0146 0.4124 0.3957
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0558 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0462 0.444
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0558 0.5915
Loa Loa (eye worm) hypothetical protein 0.0035 0.0558 0.0169
Schistosoma mansoni hypothetical protein 0.01 0.2643 0.5241
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0054 0.1164 0.2307
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0558 0.5915
Schistosoma mansoni hypothetical protein 0.0034 0.0497 0.0489
Echinococcus multilocularis carbonic anhydrase 0.0054 0.1164 0.0913
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0044 0.0823 0.0562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0462 0.444
Loa Loa (eye worm) hypothetical protein 0.0035 0.0558 0.0169
Echinococcus granulosus transcription factor eb 0.0106 0.2841 0.2638
Leishmania major carbonic anhydrase-like protein 0.0146 0.4124 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1342 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0146 0.4124 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.036 0.2856

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 17 uM Cytostatic concentration required to inhibit CEM cell proliferation by 50% ChEMBL. 12190315
CC50 (functional) = 18 uM Cytotoxic concentration required to inhibit MT-4 cell proliferation by 50% ChEMBL. 12190315
EC50 (functional) = 0.85 uM Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%. ChEMBL. 12190315
EC50 (functional) = 0.93 uM Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%. ChEMBL. 12190315

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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