Detailed information for compound 1616726

Basic information

Technical information
  • TDR Targets ID: 1616726
  • Name: [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dih ydroxy-5-(phenylmethoxycarbonylamino)oxan-2-y l]methyl hexadecanoate
  • MW: 663.774 | Formula: C34H50FN3O9
  • H donors: 4 H acceptors: 6 LogP: 6.64 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCC(=O)OCC1OC(C(C(C1O)O)NC(=O)OCc1ccccc1)n1cc(F)c(=O)[nH]c1=O
  • InChi: 1S/C34H50FN3O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-27(39)45-23-26-29(40)30(41)28(36-34(44)46-22-24-18-15-14-16-19-24)32(47-26)38-21-25(35)31(42)37-33(38)43/h14-16,18-19,21,26,28-30,32,40-41H,2-13,17,20,22-23H2,1H3,(H,36,44)(H,37,42,43)
  • InChiKey: JTMMJXLMKGONFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [6-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)tetrahydropyran-2-yl]methyl hexadecanoate
  • hexadecanoic acid [6-(5-fluoro-2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-5-[[oxo-(phenylmethoxy)methyl]amino]-2-tetrahydropyranyl]methyl ester
  • palmitic acid [5-(benzyloxycarbonylamino)-6-(5-fluoro-2,4-diketo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydropyran-2-yl]methyl ester
  • [6-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl hexadecanoate
  • NCI60_009356
  • NSC628905

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 nuclear hormone receptor superfamily protein-related 0.0145 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Brugia malayi tailless protein 0.0145 0.0858 0.3349
Trichomonas vaginalis histone deacetylase, putative 0.0082 0.0197 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0307 0.2561 0.2561
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0307 0.2561 0.2561
Schistosoma mansoni thyroid hormone receptor 0.0307 0.2561 0.2561
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0307 0.2561 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Brugia malayi nuclear hormone receptor family member nhr-6 0.0145 0.0858 0.3349
Brugia malayi Nuclear hormone receptor E75 0.0145 0.0858 0.3349
Echinococcus multilocularis histone deacetylase 3 0.0082 0.0197 0.0197
Brugia malayi ecdysone receptor 0.0145 0.0858 0.3349
Schistosoma mansoni nuclear hormone receptor 0.0145 0.0858 0.0858
Brugia malayi orphan nuclear receptor NR2E1 0.0145 0.0858 0.3349
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0307 0.2561 0.2561
Echinococcus granulosus FTZ F1 alpha 0.0307 0.2561 0.2561
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0307 0.2561 0.2561
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0145 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Schistosoma mansoni zinc finger protein 0.0145 0.0858 0.0858
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0307 0.2561 0.2561
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0145 0.0858 0.0858
Loa Loa (eye worm) histone deacetylase 1 0.0082 0.0197 0.0768
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0145 0.0858 0.0858
Trypanosoma cruzi histone deacetylase 1, putative 0.0082 0.0197 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0145 0.0858 0.0858
Brugia malayi nuclear hormone receptor family member odr-7 0.0145 0.0858 0.3349
Echinococcus granulosus Nuclear hormone receptor HR96 0.0145 0.0858 0.0858
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0307 0.2561 0.2561
Echinococcus multilocularis FTZ F1 alpha 0.0307 0.2561 0.2561
Loa Loa (eye worm) hypothetical protein 0.0162 0.104 0.4061
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0307 0.2561 0.2561
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0307 0.2561 1
Schistosoma mansoni nuclear hormone receptor 0.0145 0.0858 0.0858
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0307 0.2561 1
Trichomonas vaginalis histone deacetylase, putative 0.0082 0.0197 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0307 0.2561 1
Brugia malayi nuclear receptor NHR-88 0.0145 0.0858 0.3349
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0162 0.104 0.4061
Brugia malayi ecdysteroid receptor 0.0307 0.2561 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0145 0.0858 0.3349
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0307 0.2561 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0162 0.104 0.104
Loa Loa (eye worm) hypothetical protein 0.0162 0.104 0.4061
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0307 0.2561 1
Brugia malayi Nuclear hormone receptor E75 0.0145 0.0858 0.3349
Brugia malayi hypothetical protein 0.0145 0.0858 0.3349
Schistosoma mansoni nuclear receptor 0.0145 0.0858 0.0858
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0082 0.0197 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0307 0.2561 1
Schistosoma mansoni histone deacetylase 0.0082 0.0197 0.0197
Schistosoma mansoni nuclear hormone receptor 0.0307 0.2561 0.2561
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0082 0.0197 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0145 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0307 0.2561 1
Trichomonas vaginalis histone deacetylase, putative 0.0082 0.0197 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0307 0.2561 1
Plasmodium vivax histone deacetylase 1, putative 0.0082 0.0197 1
Brugia malayi steroid hormone receptor 0.0307 0.2561 1
Echinococcus granulosus histone deacetylase 6 0.007 0.007 0.007
Brugia malayi hypothetical protein 0.0145 0.0858 0.3349
Schistosoma mansoni thyroid hormone receptor 0.0307 0.2561 0.2561
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0307 0.2561 1
Trichomonas vaginalis histone deacetylase, putative 0.0082 0.0197 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0307 0.2561 0.2561
Trichomonas vaginalis histone deacetylase, putative 0.0082 0.0197 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Loa Loa (eye worm) hypothetical protein 0.0162 0.104 0.4061
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0307 0.2561 0.2561
Trypanosoma brucei histone deacetylase 1 0.0082 0.0197 1
Brugia malayi Steroid receptor seven-up type 2 0.0307 0.2561 1
Brugia malayi Nuclear hormone receptor-like 1 0.0162 0.104 0.4061
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0307 0.2561 0.2561
Brugia malayi nuclear receptor RXR 0.0162 0.104 0.4061
Brugia malayi Histone deacetylase 1 0.0082 0.0197 0.0768
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0307 0.2561 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0307 0.2561 0.2561
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0145 0.0858 0.0858
Brugia malayi nuclear receptor NHR-67 0.0145 0.0858 0.3349
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Toxoplasma gondii histone deacetylase HDAC3 0.0082 0.0197 1
Leishmania major histone deacetylase, putative 0.0082 0.0197 1
Echinococcus granulosus histone deacetylase 3 0.0082 0.0197 0.0197
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0307 0.2561 1
Schistosoma mansoni nuclear receptor nhr-48 0.0145 0.0858 0.0858
Loa Loa (eye worm) nuclear hormone receptor 0.0145 0.0858 0.3349
Loa Loa (eye worm) hypothetical protein 0.0082 0.0197 0.0768
Brugia malayi nuclear receptor RXR 0.0145 0.0858 0.3349
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0162 0.104 0.104
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Echinococcus granulosus histone deacetylase 1 0.0082 0.0197 0.0197
Brugia malayi nuclear hormone receptor 0.0145 0.0858 0.3349
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0307 0.2561 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0145 0.0858 0.3349
Schistosoma mansoni histone deacetylase hda2 0.007 0.007 0.007
Echinococcus granulosus nuclear receptor nhr 48 0.0145 0.0858 0.0858
Schistosoma mansoni histone deacetylase 0.0082 0.0197 0.0197
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0307 0.2561 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.104 0.4061
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0307 0.2561 0.2561
Brugia malayi histone deacetylase 1 (HD1) 0.0082 0.0197 0.0768
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0162 0.104 0.104
Echinococcus multilocularis thyroid hormone receptor alpha 0.0307 0.2561 0.2561
Onchocerca volvulus 0.0307 0.2561 1
Echinococcus multilocularis histone deacetylase 6 0.007 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0162 0.104 0.104
Loa Loa (eye worm) hypothetical protein 0.0162 0.104 0.4061
Brugia malayi photoreceptor-specific nuclear receptor 0.0307 0.2561 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0307 0.2561 0.2561
Echinococcus multilocularis nuclear receptor nhr 48 0.0145 0.0858 0.0858
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0307 0.2561 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Schistosoma mansoni RAR-like nuclear receptor 0.0307 0.2561 0.2561
Echinococcus granulosus ecdysone induced protein 78C 0.0307 0.2561 0.2561
Brugia malayi nuclear hormone receptor 0.0307 0.2561 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0145 0.0858 0.3349
Loa Loa (eye worm) DR-78 0.0145 0.0858 0.3349
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0307 0.2561 0.2561
Trichomonas vaginalis histone deacetylase, putative 0.0082 0.0197 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0145 0.0858 0.0858
Entamoeba histolytica histone deacetylase, putative 0.0082 0.0197 0.5
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0307 0.2561 1
Echinococcus multilocularis histone deacetylase 1 0.0082 0.0197 0.0197
Plasmodium falciparum histone deacetylase 1 0.0082 0.0197 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.2561 1
Loa Loa (eye worm) steroid hormone receptor 0.0307 0.2561 1
Giardia lamblia Histone deacetylase 0.0082 0.0197 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0307 0.2561 1
Brugia malayi conserved hypotetical protein 0.0145 0.0858 0.3349
Brugia malayi nuclear receptor NHR-88 0.0307 0.2561 1
Schistosoma mansoni coup transcription factor 0.0307 0.2561 0.2561
Schistosoma mansoni nuclear receptor 0.0145 0.0858 0.0858
Brugia malayi hypothetical protein 0.0162 0.104 0.4061
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0307 0.2561 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0145 0.0858 0.0858
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0082 0.0197 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0307 0.2561 0.2561
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0307 0.2561 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0307 0.2561 1
Brugia malayi Nuclear hormone receptor-like 1 0.0162 0.104 0.4061
Onchocerca volvulus Bile acid receptor homolog 0.0307 0.2561 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0307 0.2561 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0307 0.2561 0.2561
Schistosoma mansoni retinoic acid receptor RXR 0.0307 0.2561 0.2561
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0307 0.2561 0.2561
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0307 0.2561 0.2561
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0307 0.2561 0.2561
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0145 0.0858 0.0858
Leishmania major histone deacetylase, putative 0.0082 0.0197 1
Loa Loa (eye worm) histone deacetylase 3 0.0082 0.0197 0.0768
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0307 0.2561 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0082 0.0197 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0307 0.2561 0.2561
Brugia malayi histone deacetylase 3 (HD3) 0.0082 0.0197 0.0768
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0307 0.2561 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0145 0.0858 0.0858
Toxoplasma gondii histone deacetylase HDAC2 0.0082 0.0197 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0307 0.2561 0.2561
Loa Loa (eye worm) hypothetical protein 0.0145 0.0858 0.3349
Brugia malayi hypothetical protein 0.0162 0.104 0.4061

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.555 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
GI50 (functional) -4.799 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.784 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) -4.739 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) -4.733 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) -4.709 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.702 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) -4.695 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) -4.467 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal 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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