Detailed information for compound 930123

Basic information

Technical information
  • TDR Targets ID: 930123
  • Name: N-[[(5R,6R,7S,9R)-4-amino-6-(tert-butyl-dimet hylsilyl)oxy-9-[(tert-butyl-dimethylsilyl)oxy methyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro [4.4]non-3-en-7-yl]carbamoyl]-2-methylprop-2- enamide
  • MW: 591.865 | Formula: C24H45N3O8SSi2
  • H donors: 3 H acceptors: 4 LogP: 4.18 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC(=O)C(=C)C)N[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
  • InChi: 1S/C24H45N3O8SSi2/c1-15(2)19(28)26-21(29)27-20-18(34-38(11,12)23(6,7)8)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(9,10)22(3,4)5/h14,17-18,20H,1,13,25H2,2-12H3,(H2,26,27,28,29)/t17-,18+,20+,24-/m1/s1
  • InChiKey: AASZANIUPLUFBR-FYNLTWRRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[(5R,6R,7S,9R)-4-amino-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-7-yl]carbamoyl]-2-methyl-prop-2-enamide
  • N-[[[(5R,6R,7S,9R)-4-amino-6-(tert-butyl-dimethylsilyl)oxy-9-[(tert-butyl-dimethylsilyl)oxymethyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-7-yl]amino]-oxomethyl]-2-methylprop-2-enamide
  • N-[[(5R,6R,7S,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]carbamoyl]-2-methyl-acrylamide

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 pyruvate kinase 0.0033 0.2562 0.3072
Trypanosoma cruzi pyruvate kinase 2, putative 0.0065 0.8341 0.5
Plasmodium vivax pyruvate kinase, putative 0.0065 0.8341 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.5388 0.5751
Leishmania major pyruvate kinase 0.0065 0.8341 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.4163 0.4395
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.5388 0.536
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.2951 0.3538
Loa Loa (eye worm) hypothetical protein 0.007 0.9228 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.724 0.868
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.5388 0.536
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4721 0.566
Echinococcus granulosus pyruvate kinase 0.0065 0.8341 1
Giardia lamblia Pyruvate kinase 0.0065 0.8341 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.4748 0.5043
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.724 0.868
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.4721 0.566
Echinococcus granulosus pyruvate kinase 0.0033 0.2562 0.3072
Trichomonas vaginalis pyruvate kinase, putative 0.0065 0.8341 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0535 0.0642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.4721 0.566
Echinococcus granulosus pyruvate kinase 0.0033 0.2562 0.3072
Echinococcus granulosus pyruvate kinase 0.0033 0.2562 0.3072
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.2566 0.252
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0535 0.0642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.4721 0.566
Plasmodium falciparum pyruvate kinase 0.0065 0.8341 1
Toxoplasma gondii pyruvate kinase PyK1 0.0065 0.8341 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4721 0.566
Brugia malayi Pyruvate kinase, M2 isozyme 0.0065 0.8341 0.8331
Entamoeba histolytica pyruvate kinase, putative 0.0045 0.4748 0.5
Echinococcus multilocularis pyruvate kinase 0.0033 0.2562 0.3072
Schistosoma mansoni hypothetical protein 0.0033 0.2566 0.3076
Brugia malayi Pyruvate kinase, muscle isozyme 0.0065 0.8341 0.8331
Onchocerca volvulus Pyruvate kinase homolog 0.0065 0.8341 0.5
Echinococcus multilocularis pyruvate kinase 0.0051 0.5839 0.7001
Schistosoma mansoni pyruvate kinase 0.0065 0.8341 1
Leishmania major pyruvate kinase 0.0065 0.8341 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.4721 0.5013
Echinococcus granulosus pyruvate kinase 0.0065 0.8341 1
Schistosoma mansoni bromodomain containing protein 0.0063 0.7886 0.9454
Schistosoma mansoni pyruvate kinase 0.0033 0.2562 0.3072
Brugia malayi PHD-finger family protein 0.0025 0.0963 0.0908
Trypanosoma brucei pyruvate kinase 1 0.0065 0.8341 0.5
Echinococcus multilocularis pyruvate kinase 0.0065 0.8341 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.5388 0.5751
Echinococcus multilocularis pyruvate kinase 0.0033 0.2562 0.3072
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0535 0.0642
Loa Loa (eye worm) hypothetical protein 0.0038 0.3391 0.3541
Mycobacterium ulcerans pyruvate kinase 0.0065 0.8341 0.5
Schistosoma mansoni pyruvate kinase 0.0065 0.8341 1
Chlamydia trachomatis pyruvate kinase 0.0065 0.8341 0.5
Loa Loa (eye worm) pyruvate kinase-PB 0.0045 0.4748 0.5043
Echinococcus multilocularis pyruvate kinase 0.0065 0.8341 1
Schistosoma mansoni hypothetical protein 0.002 0.0191 0.0229
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4721 0.566
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.4721 0.4689
Loa Loa (eye worm) hypothetical protein 0.004 0.3818 0.4014
Loa Loa (eye worm) pyruvate kinase 0.0065 0.8341 0.9018
Loa Loa (eye worm) pyruvate kinase 0.0065 0.8341 0.9018
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.2951 0.3538
Trypanosoma cruzi pyruvate kinase 2, putative 0.0065 0.8341 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.8341 0.9018
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0065 0.8341 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0065 0.8341 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0065 0.8341 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.3378 0.3338
Trypanosoma brucei pyruvate kinase 1, putative 0.0065 0.8341 0.5
Loa Loa (eye worm) pyruvate kinase 0.0065 0.8341 0.9018
Mycobacterium leprae Probable pyruvate kinase PykA 0.0065 0.8341 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0065 0.8341 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.4721 0.566
Loa Loa (eye worm) hypothetical protein 0.0033 0.2566 0.2628

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 2.7 uM Cytostatic concentration test against mock infected human cells of MT-4 cell line ChEMBL. 9804703
CC50 (functional) = 6.4 uM compound was tested for cytostatic concentration against mock infected cells of CEM cell line ChEMBL. 9804703
EC50 (functional) > 1.3 uM compound was tested for antiviral activity against HIV-2 (ROB) in MT-4 cell line, activity expressed as concentration required to protect 50% of the virus-infected cells against destruction by the virus. ChEMBL. 9804703

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9804703

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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