Detailed information for compound 1356838

Basic information

Technical information
  • TDR Targets ID: 1356838
  • Name: (E)-1-[2-hydroxy-4-[(2R)-3,4,5-trihydroxy-6-( hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenylpr op-2-en-1-one
  • MW: 402.395 | Formula: C21H22O8
  • H donors: 5 H acceptors: 6 LogP: 1.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1O[C@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccccc2)C(C(C1O)O)O
  • InChi: 1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-7-8-14(16(24)10-13)15(23)9-6-12-4-2-1-3-5-12/h1-10,17-22,24-27H,11H2/b9-6+/t17?,18?,19?,20?,21-/m0/s1
  • InChiKey: SYDNPHFWTKACIZ-WQHIEXPASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-1-[2-hydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • (E)-1-[2-hydroxy-4-[[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-3-phenylprop-2-en-1-one
  • (E)-1-[2-hydroxy-4-[(2R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • (E)-1-[2-hydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0094 0.0091 0.0091
Mycobacterium ulcerans hypothetical protein 0.2153 0.5831 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Onchocerca volvulus 0.0535 0.132 0.132
Trichomonas vaginalis conserved hypothetical protein 0.0062 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0062 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0062 0 0.5
Schistosoma mansoni lozenge 0.0067 0.0015 0.0015
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0062 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.3648 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0566 0.1405 1
Mycobacterium leprae conserved hypothetical protein 0.0062 0 0.5
Onchocerca volvulus 0.3648 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0062 0 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0062 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2153 0.5831 1
Loa Loa (eye worm) runx1 0.0067 0.0015 0.0015
Schistosoma mansoni alpha-glucosidase 0.014 0.0219 0.0219
Mycobacterium leprae Possible phosphoglycerate mutase 0.0062 0 0.5
Echinococcus multilocularis Protein lozenge 0.0067 0.0015 0.0015
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0062 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0062 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1557 0.4169 0.4169
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1557 0.4169 0.4169
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.0282 0.0282
Plasmodium vivax phosphoglycerate mutase, putative 0.0062 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3586 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3586 0.9828 0.9828
Treponema pallidum phosphoglyceromutase 0.0062 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Giardia lamblia Hypothetical protein 0.2153 0.5831 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.0282 0.0282
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0566 0.1405 0.241
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3586 0.9828 0.9828
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0062 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3586 0.9828 0.9828
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.0282 0.0282
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1557 0.4169 0.4169
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3586 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.0535 0.132 0.132
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.0282 0.2136
Giardia lamblia Hypothetical protein 0.2153 0.5831 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0062 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3648 1 1
Schistosoma mansoni alpha-glucosidase 0.014 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.2091 0.566 0.566
Mycobacterium leprae conserved hypothetical protein 0.0062 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0062 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0062 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.3648 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1557 0.4169 0.4169
Brugia malayi hypothetical protein 0.0535 0.132 1
Loa Loa (eye worm) hypothetical protein 0.0535 0.132 0.132
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2153 0.5831 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.0282 0.0282

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 0.8913 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] 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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