Detailed information for compound 51402

Basic information

Technical information
  • TDR Targets ID: 51402
  • Name: methyl (5R,8S)-14,16-dihydroxy-13-methyl-8-[( 2-methylpropan-2-yl)oxycarbonylamino]-7,11-di oxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadec a-1(16),12,14-triene-5-carboxylate
  • MW: 484.52 | Formula: C21H28N2O9S
  • H donors: 4 H acceptors: 6 LogP: 1.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1CSCc2c(O)cc(c(c2C(=O)OC[C@@H](C(=O)N1)NC(=O)OC(C)(C)C)C)O
  • InChi: 1S/C21H28N2O9S/c1-10-14(24)6-15(25)11-8-33-9-13(18(27)30-5)22-17(26)12(7-31-19(28)16(10)11)23-20(29)32-21(2,3)4/h6,12-13,24-25H,7-9H2,1-5H3,(H,22,26)(H,23,29)/t12-,13-/m0/s1
  • InChiKey: DPVFGCGWVDNSQT-STQMWFEESA-N  

Network

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Synonyms

  • methyl (5R,8S)-8-(tert-butoxycarbonylamino)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
  • (5R,8S)-8-[[tert-butoxy(oxo)methyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid methyl ester
  • (5R,8S)-8-(tert-butoxycarbonylamino)-14,16-dihydroxy-7,11-diketo-13-methyl-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid methyl ester
  • (5R,8S)-8-[(tert-butoxy-oxomethyl)amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid methyl ester

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
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Trypanosoma brucei RNA helicase, putative 0.0142 0.0955 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0117 0.0478 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Schistosoma mansoni thyroid hormone receptor 0.0117 0.0478 0.0478
Echinococcus multilocularis thyroid hormone receptor alpha 0.0117 0.0478 0.0542
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0117 0.0478 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0117 0.0478 1
Schistosoma mansoni nuclear hormone receptor 0.0117 0.0478 0.0478
Schistosoma mansoni RAR-like nuclear receptor 0.0117 0.0478 0.0478
Brugia malayi Steroid receptor seven-up type 2 0.0117 0.0478 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0117 0.0478 0.0478
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0117 0.0478 0.0478
Brugia malayi photoreceptor-specific nuclear receptor 0.0117 0.0478 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0117 0.0478 0.0542
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0117 0.0478 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0117 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0117 0.0478 0.0478
Echinococcus multilocularis ecdysone induced protein 78C 0.0117 0.0478 0.0542
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0117 0.0478 0.0478
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0117 0.0478 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0117 0.0478 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0117 0.0478 1
Schistosoma mansoni retinoic acid receptor RXR 0.0619 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0117 0.0478 1
Brugia malayi nuclear receptor NHR-88 0.0117 0.0478 1
Brugia malayi Nuclear hormone receptor-like 1 0.0117 0.0478 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0117 0.0478 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0117 0.0478 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0117 0.0478 1
Brugia malayi ecdysteroid receptor 0.0117 0.0478 1
Brugia malayi nuclear hormone receptor 0.0117 0.0478 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0117 0.0478 0.0478
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0557 0.8827 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0117 0.0478 0.0542
Loa Loa (eye worm) steroid hormone receptor 0.0117 0.0478 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0117 0.0478 1
Echinococcus multilocularis FTZ F1 alpha 0.0117 0.0478 0.0542
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0117 0.0478 1
Onchocerca volvulus 0.0117 0.0478 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0117 0.0478 0.0542
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0117 0.0478 0.0478
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0117 0.0478 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0117 0.0478 0.0478
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0117 0.0478 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0117 0.0478 0.0542
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0117 0.0478 1
Schistosoma mansoni thyroid hormone receptor 0.0117 0.0478 0.0478
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0117 0.0478 0.0478
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0117 0.0478 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0117 0.0478 0.0542
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0117 0.0478 0.0542
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0117 0.0478 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0117 0.0478 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0117 0.0478 1
Echinococcus granulosus ecdysone induced protein 78C 0.0117 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Schistosoma mansoni hypothetical protein 0.0142 0.0955 0.0955
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0117 0.0478 0.0478
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0117 0.0478 0.0478
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0117 0.0478 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0117 0.0478 0.0478
Schistosoma mansoni coup transcription factor 0.0117 0.0478 0.0478
Echinococcus granulosus FTZ F1 alpha 0.0117 0.0478 0.0478
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0117 0.0478 0.0478
Onchocerca volvulus Bile acid receptor homolog 0.0117 0.0478 1
Brugia malayi steroid hormone receptor 0.0117 0.0478 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0117 0.0478 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 128 ug ml-1 Minimum inhibitory concentration against Neisseria meningitides 69480 ChEMBL. 14998336
MIC (functional) = 128 ug ml-1 Minimum inhibitory concentration against Micrococcus luteus ATCC8340 ChEMBL. 14998336
MNEC (binding) = 10 ug ml-1 Maximum noneffective concentration of the compound against E. coli DNA gyrase ChEMBL. 14998336
MNEC (binding) = 10 ug ml-1 Maximum noneffective concentration of the compound against E. coli DNA gyrase ChEMBL. 14998336

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

1 literature reference was collected for this gene.

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