Detailed information for compound 1620212

Basic information

Technical information
  • TDR Targets ID: 1620212
  • Name: methyl (2R,3R,4R,5R,7R)-4-(tert-butyl-dimethy lsilyl)oxy-7-[(tert-butyl-dimethylsilyl)oxyme thyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1, 6-dioxaspiro[2.4]heptane-2-carboxylate
  • MW: 556.796 | Formula: C25H44N2O8Si2
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H]1O[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/C25H44N2O8Si2/c1-15-13-27(22(30)26-19(15)28)20-17(35-37(11,12)24(5,6)7)25(18(34-25)21(29)31-8)16(33-20)14-32-36(9,10)23(2,3)4/h13,16-18,20H,14H2,1-12H3,(H,26,28,30)/t16-,17+,18+,20-,25+/m1/s1
  • InChiKey: CEHRWWGFCKISDJ-XVAUCBHCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (2R,3R,4R,5R,7R)-4-(tert-butyl-dimethyl-silyl)oxy-7-[(tert-butyl-dimethyl-silyl)oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,6-dioxaspiro[2.4]heptane-2-carboxylate
  • (2R,3R,4R,5R,7R)-4-(tert-butyl-dimethylsilyl)oxy-7-[(tert-butyl-dimethylsilyl)oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-1,6-dioxaspiro[2.4]heptane-2-carboxylic acid methyl ester
  • (2R,3R,4R,5R,7R)-4-(tert-butyl-dimethyl-silyl)oxy-7-[(tert-butyl-dimethyl-silyl)oxymethyl]-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-1,6-dioxaspiro[2.4]heptane-2-carboxylic acid methyl ester
  • NSC706089
  • NCI60_037822

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 serine:threonine protein kinase MARK2 0.0132 0.1369 0.2657
Brugia malayi CXXC zinc finger family protein 0.0033 0.0314 0.0677
Schistosoma mansoni hypothetical protein 0.0131 0.1358 0.2703
Echinococcus granulosus intermediate filament protein 0.0031 0.0292 0.0493
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0197 0.0467
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0197 0.0396
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1369 0.2724
Schistosoma mansoni cpg binding protein 0.0035 0.0334 0.0665
Echinococcus granulosus calcium activated potassium channel 0.0132 0.1369 0.2657
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0.0032 1
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0197 0.0151
Echinococcus granulosus cpg binding protein 0.0035 0.0334 0.0578
Echinococcus granulosus dnaJ subfamily B 0.0475 0.5023 1
Echinococcus multilocularis musashi 0.0031 0.0292 0.0247
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 0.0089
Schistosoma mansoni serine/threonine kinase 0.0397 0.419 0.8341
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 0.0089
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0292 0.0625
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0292 0.0625
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0197 0.0396
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0039 0.0089
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0046 0.0092
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Echinococcus multilocularis dna polymerase eta 0.0022 0.0197 0.0151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0524 0.1044
Loa Loa (eye worm) histone methyltransferase 0.001 0.0068 0.0086
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0197 1
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0197 0.0396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0524 0.048
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0123 0.55
Trypanosoma brucei unspecified product 0.0015 0.0123 0.55
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0197 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0197 0.0392
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0314 0.0677
Giardia lamblia DINP protein human, muc B family 0.0022 0.0197 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0197 1
Onchocerca volvulus 0.0033 0.0314 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0524 0.1184
Brugia malayi Protein kinase domain containing protein 0.0397 0.419 1
Schistosoma mansoni cpg binding protein 0.0033 0.0314 0.0624
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0197 0.0151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0524 0.1044
Schistosoma mansoni hypothetical protein 0.0131 0.1358 0.2703
Echinococcus multilocularis dnaJ subfamily B 0.0475 0.5023 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0197 0.0392
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0524 0.0961
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0292 0.0625
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0119 0.0146
Trichomonas vaginalis CAMK family protein kinase 0.0397 0.419 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0197 0.5
Schistosoma mansoni hypothetical protein 0.0475 0.5023 1
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0265 0.279 0.2756
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0132 0.1369 0.1328
Echinococcus granulosus dna polymerase kappa 0.0022 0.0197 0.0303
Trichomonas vaginalis CAMK family protein kinase 0.0265 0.279 0.6658
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 0.0089
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0067 0.0083
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0197 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1358 0.3189
Loa Loa (eye worm) hypothetical protein 0.0031 0.0292 0.0625
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0068 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Echinococcus multilocularis lamin dm0 0.0031 0.0292 0.0247
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Echinococcus multilocularis calcium activated potassium channel 0.0132 0.1369 0.1328
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0197 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0132 0.1369 0.1328
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.0712 0.1418
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0265 0.279 0.5512
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 0.0089
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0068 0.0044
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Trichomonas vaginalis CAMK family protein kinase 0.0265 0.279 0.6658
Trichomonas vaginalis helicase, putative 0.0008 0.0039 0.0089
Trypanosoma brucei unspecified product 0.0015 0.0123 0.55
Echinococcus multilocularis hypothetical protein 0.0131 0.1358 0.1318
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Leishmania major DNA polymerase kappa, putative 0.0022 0.0197 1
Schistosoma mansoni lamin 0.0031 0.0292 0.0581
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0032 0.0064
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0524 0.1184
Loa Loa (eye worm) hypothetical protein 0.0015 0.0113 0.0195
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0039 0.0089
Schistosoma mansoni DNA polymerase eta 0.0022 0.0197 0.0392
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0119 0.0073
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0197 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.0334 0.0665
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1369 0.2724
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Brugia malayi Kinase associated domain 1 family protein 0.0131 0.1358 0.3189
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1369 0.2724
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0123 0.55
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0524 0.1044
Brugia malayi intermediate filament protein 0.0031 0.0292 0.0625
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0197 0.0303
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0132 0.1369 0.2657
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0197 0.0396
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0197 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0009 0.0018
Loa Loa (eye worm) hypothetical protein 0.0015 0.0119 0.0209
Loa Loa (eye worm) hypothetical protein 0.0031 0.0286 0.061
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0197 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0524 0.048
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0197 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0137 0.0252
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0197 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 0.0089
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Trypanosoma brucei unspecified product 0.0022 0.0197 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0197 0.0467
Schistosoma mansoni lamin 0.0031 0.0292 0.0581
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.0632 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0113 0.0195
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 0.0089
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1369 0.2724
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0123 0.55
Echinococcus granulosus lamin 0.0031 0.0292 0.0493
Echinococcus granulosus lamin dm0 0.0031 0.0292 0.0493
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0397 0.419 1
Echinococcus granulosus dna polymerase eta 0.0022 0.0197 0.0303
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0197 1
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.1369 0.2724
Echinococcus multilocularis lamin 0.0031 0.0292 0.0247
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0197 1
Schistosoma mansoni intermediate filament proteins 0.0031 0.0292 0.0581
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0137 0.0252
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 0.0089
Leishmania major DNA polymerase eta, putative 0.0022 0.0197 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0524 0.0961
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0.0032 0.5
Echinococcus multilocularis cpg binding protein 0.0035 0.0334 0.0289
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0197 1
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0197 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0197 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.506 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.888 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) -4.86 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) -4.802 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) -4.779 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) -4.74 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) -4.706 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) -4.671 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) -4.666 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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