Detailed information for compound 1518354

Basic information

Technical information
  • TDR Targets ID: 1518354
  • Name: 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6- dimethyloxan-2-yl]oxy-N-(phenylmethyl)-2-(4-p henylphenyl)benzamide
  • MW: 553.645 | Formula: C34H35NO6
  • H donors: 3 H acceptors: 3 LogP: 5.01 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc(c(c1)C(=O)NCc1ccccc1)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C34H35NO6/c1-34(2)31(39-3)29(36)30(37)33(41-34)40-26-18-19-27(25-16-14-24(15-17-25)23-12-8-5-9-13-23)28(20-26)32(38)35-21-22-10-6-4-7-11-22/h4-20,29-31,33,36-37H,21H2,1-3H3,(H,35,38)/t29-,30+,31+,33+/m0/s1
  • InChiKey: VVIQAPQGQVBUIZ-AMTAJSKDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-N-(phenylmethyl)-2-(4-phenylphenyl)benzamide
  • 5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-2-tetrahydropyranyl]oxy]-N-(phenylmethyl)-2-(4-phenylphenyl)benzamide
  • N-(benzyl)-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-2-(4-phenylphenyl)benzamide
  • 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-oxan-2-yl]oxy-N-(phenylmethyl)-2-(4-phenylphenyl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.1581
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2538 0.2538
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2538 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2538 1
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.1581
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0401 0.1581
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2538 0.2538
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0401 0.1581
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2387 0.2387
Brugia malayi TAR-binding protein 0.0063 0.2538 0.2538
Onchocerca volvulus 0.0151 0.6771 0.6771
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2538 0.2538
Echinococcus granulosus tar DNA binding protein 0.0063 0.2538 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2538 1
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.1581
Loa Loa (eye worm) hypothetical protein 0.0019 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0151 0.6771 0.6771
Loa Loa (eye worm) hypothetical protein 0.0041 0.1468 0.1468
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0401 0.1581
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0401 0.0401
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Brugia malayi RNA binding protein 0.0063 0.2538 0.2538
Toxoplasma gondii hypothetical protein 0.0011 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0401 0.0401
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2387 0.2387
Echinococcus granulosus GPCR family 2 0.0019 0.0401 0.1581
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2538 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0401 0.1581
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2387 0.2387
Loa Loa (eye worm) hypothetical protein 0.006 0.2387 0.2387
Brugia malayi hypothetical protein 0.0151 0.6771 0.6771
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0401 0.0401
Loa Loa (eye worm) RNA binding protein 0.0063 0.2538 0.2538
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2538 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1468 0.1468
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2538 1
Schistosoma mansoni hypothetical protein 0.0041 0.1468 0.5783
Echinococcus multilocularis GPCR, family 2 0.0019 0.0401 0.1581
Schistosoma mansoni hypothetical protein 0.0019 0.0401 0.1581

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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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