Detailed information for compound 1854889

Basic information

Technical information
  • TDR Targets ID: 1854889
  • Name: 1-[(5R,6R,7R,9R)-4-amino-6-(tert-butyl-dimeth ylsilyl)oxy-9-[(tert-butyl-dimethylsilyl)oxym ethyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[ 4.4]non-3-en-7-yl]-5-methyl-3-(3-methylbut-2- enyl)pyrimidine-2,4-dione
  • MW: 657.967 | Formula: C29H51N3O8SSi2
  • H donors: 1 H acceptors: 4 LogP: 4.78 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=CCn1c(=O)n(cc(c1=O)C)[C@@H]1O[C@@H]([C@]2([C@H]1O[Si](C(C)(C)C)(C)C)OS(=O)(=O)C=C2N)CO[Si](C(C)(C)C)(C)C)C
  • InChi: 1S/C29H51N3O8SSi2/c1-19(2)14-15-31-24(33)20(3)16-32(26(31)34)25-23(39-43(12,13)28(7,8)9)29(21(30)18-41(35,36)40-29)22(38-25)17-37-42(10,11)27(4,5)6/h14,16,18,22-23,25H,15,17,30H2,1-13H3/t22-,23+,25-,29-/m1/s1
  • InChiKey: CLRYOESCHWZLHF-WJCHFDDQSA-N  


Substructure search Similarity search

Network

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Synonyms

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

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
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0602 0.0531
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Brugia malayi Trypsin family protein 0.0274 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Echinococcus granulosus transmembrane protease serine 3 0.0274 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0071 0.1971 0.1971
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Loa Loa (eye worm) trypsin family protein 0.0274 1 1
Brugia malayi Bromodomain containing protein 0.0075 0.2139 0.2005
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Onchocerca volvulus 0.0274 1 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.0695 0.0536
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.1537 0.1473
Loa Loa (eye worm) hypothetical protein 0.0274 1 1
Echinococcus granulosus enteropeptidase 0.0274 1 1
Brugia malayi Trypsin-like protease protein 5 0.0274 1 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0274 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Echinococcus multilocularis Mastin 0.0274 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.1537 0.1473
Onchocerca volvulus 0.0274 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Onchocerca volvulus 0.0274 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0274 1 1
Brugia malayi Trypsin family protein 0.0274 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0698 0.0698
Echinococcus multilocularis enteropeptidase 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 1 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0274 1 1
Onchocerca volvulus 0.0274 1 0.5
Echinococcus granulosus Mastin 0.0274 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0602 0.0531
Mycobacterium ulcerans hypothetical protein 0.0274 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0274 1 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0791 0.0791
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Schistosoma mansoni bromodomain containing protein 0.0063 0.1678 0.1678
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0274 1 1
Onchocerca volvulus 0.0274 1 0.5
Schistosoma mansoni hypothetical protein 0.0274 1 1
Schistosoma mansoni hypothetical protein 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0274 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Onchocerca volvulus 0.0274 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0274 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 1 1
Brugia malayi hypothetical protein 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0866 0.0866
Brugia malayi Trypsin family protein 0.0274 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0274 1 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0274 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 69 uM Cytotoxic concentration required to reduce MT-4 cell viability by 50% ChEMBL. 1501224
EC50 (functional) = 0.377 uM Concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cells by 50% ChEMBL. 1501224

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1501224

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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