Detailed information for compound 1847186

Basic information

Technical information
  • TDR Targets ID: 1847186
  • Name: methyl 2-[[(5R,6R,7R,9R)-6-(tert-butyl-dimeth ylsilyl)oxy-9-[(tert-butyl-dimethylsilyl)oxym ethyl]-7-(3,5-dimethyl-2,4-dioxopyrimidin-1-y l)-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4] non-3-en-4-yl]amino]acetate
  • MW: 675.939 | Formula: C28H49N3O10SSi2
  • H donors: 1 H acceptors: 5 LogP: 3.86 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)CNC1=CS(=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)n(c1=O)C
  • InChi: 1S/C28H49N3O10SSi2/c1-18-15-31(25(34)30(8)23(18)33)24-22(40-44(12,13)27(5,6)7)28(20(39-24)16-38-43(10,11)26(2,3)4)19(17-42(35,36)41-28)29-14-21(32)37-9/h15,17,20,22,24,29H,14,16H2,1-13H3/t20-,22+,24-,28-/m1/s1
  • InChiKey: OFFNXBRZXOKRKT-ZXAUVLDCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[[(5R,6R,7R,9R)-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-7-(3,5-dimethyl-2,4-dioxo-pyrimidin-1-yl)-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-4-yl]amino]acetate
  • 2-[[(5R,6R,7R,9R)-6-(tert-butyl-dimethylsilyl)oxy-9-[(tert-butyl-dimethylsilyl)oxymethyl]-7-(3,5-dimethyl-2,4-dioxo-1-pyrimidinyl)-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-4-yl]amino]acetic acid methyl ester
  • 2-[[(5R,6R,7R,9R)-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-7-(2,4-diketo-3,5-dimethyl-pyrimidin-1-yl)-2,2-diketo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-4-yl]amino]acetic acid methyl ester
  • methyl 2-[[(5R,6R,7R,9R)-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-7-(3,5-dimethyl-2,4-dioxo-pyrimidin-1-yl)-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-4-yl]amino]ethanoate

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
Brugia malayi Esterase D 0.0076 0.0226 1
Mycobacterium ulcerans secreted antigen 85-C FbpC 0.1791 1 1
Mycobacterium tuberculosis Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C) 0.1791 1 1
Onchocerca volvulus 0.0036 0 0.5
Onchocerca volvulus 0.0036 0 0.5
Onchocerca volvulus 0.0036 0 0.5
Loa Loa (eye worm) esterase D 0.0076 0.0226 1
Onchocerca volvulus 0.0036 0 0.5
Onchocerca volvulus 0.0036 0 0.5
Onchocerca volvulus 0.0036 0 0.5
Onchocerca volvulus 0.0036 0 0.5
Echinococcus multilocularis S formylglutathione hydrolase 0.0076 0.0226 0.5
Entamoeba histolytica endo-1,4-beta-xylanase, putative 0.0076 0.0226 0.5
Echinococcus granulosus S formylglutathione hydrolase 0.0076 0.0226 0.5
Onchocerca volvulus 0.0036 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 96 uM Cytostatic concentration of the compound required to inhibit CEM cell proliferation ChEMBL. 15715482
CC50 (functional) = 105 uM Cytostatic concentration of the compound required to inhibit MT-4 cell proliferation ChEMBL. 15715482
CC50 (functional) = 160 uM Cytostatic concentration required to inhibit HEL cell proliferation ChEMBL. 15715482
EC50 (functional) > 0.6 uM Effective concentration of the compound required to inhibit HIV-1 IIIB in CEM cell culture ChEMBL. 15715482
EC50 (functional) = 1.61 uM Effective concentration of the compound required to inhibit HIV-1 IIIB in MT-4 cell culture ChEMBL. 15715482
EC50 (functional) > 125 uM Effective concentration of the compound required to inhibit HIV-2 ROD in MT-4 cell culture ChEMBL. 15715482
EC50 (functional) > 125 uM Effective concentration of the compound required to inhibit HIV-2 ROD in CEM cell culture ChEMBL. 15715482
EC50 (functional) > 400 uM Effective concentration of the compound required to inhibit HCMV AD-169 in HEL Cells ChEMBL. 15715482
EC50 (functional) > 400 uM Effective concentration of the compound required to inhibit HCMV Davis in HEL Cells ChEMBL. 15715482
MCC (functional) >= 400 uM Minimal cytotoxic concentration required to cause microscopically visible alteration of cell morphology in HEL Cells ChEMBL. 15715482

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15715482

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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