Detailed information for compound 1334817

Basic information

Technical information
  • TDR Targets ID: 1334817
  • Name: [6-(2-phenylethynyl)-3-(phenylmethoxy)-3,6-di hydro-2H-pyran-2-yl]methanol
  • MW: 320.382 | Formula: C21H20O3
  • H donors: 1 H acceptors: 1 LogP: 3.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C#Cc2ccccc2)C=CC1OCc1ccccc1
  • InChi: 1S/C21H20O3/c22-15-21-20(23-16-18-9-5-2-6-10-18)14-13-19(24-21)12-11-17-7-3-1-4-8-17/h1-10,13-14,19-22H,15-16H2
  • InChiKey: NDTLZWYYUXUOQG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(benzyloxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methanol
  • NCGC00090449-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor 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) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0242 0.3781 0.8457
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0086 0.1153 0.1153
Leishmania major hypothetical protein, conserved 0.0026 0.014 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.228 0.5128
Schistosoma mansoni hypothetical protein 0.007 0.0882 0.3359
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.014 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0095 0.036
Schistosoma mansoni hypothetical protein 0.0174 0.2626 1
Brugia malayi hypothetical protein 0.0026 0.014 0.0012
Echinococcus multilocularis geminin 0.0174 0.2626 0.2626
Echinococcus granulosus jun protein 0.0086 0.1153 0.1153
Brugia malayi Bromodomain containing protein 0.0077 0.0999 0.2002
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0325 0.0325
Loa Loa (eye worm) hypothetical protein 0.0153 0.228 0.5128
Loa Loa (eye worm) hypothetical protein 0.0084 0.1114 0.2504
Brugia malayi bZIP transcription factor family protein 0.0086 0.1153 0.2361
Brugia malayi MH2 domain containing protein 0.0122 0.1763 0.3776
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.014 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0612 1 1
Echinococcus multilocularis muscleblind protein 1 0.0153 0.228 0.228
Onchocerca volvulus 0.0068 0.0843 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.014 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0095 0.0095
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0325 0.0325
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0165 0.0372
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.3781 0.3781
Brugia malayi Cytochrome P450 family protein 0.0027 0.0165 0.0069
Loa Loa (eye worm) hypothetical protein 0.0044 0.0441 0.0992
Echinococcus multilocularis muscleblind protein 0.0153 0.228 0.228
Brugia malayi hypothetical protein 0.0068 0.0843 0.164
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0062 0.0139
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0011 0.0024
Loa Loa (eye worm) hypothetical protein 0.0039 0.0367 0.0826
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0173 0.2612 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.3781 0.3781
Echinococcus multilocularis zinc finger protein 0.002 0.0043 0.0043
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0282 0.4447 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0086 0.1153 0.1153
Echinococcus multilocularis thymidine phosphorylase 0.0612 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.014 0.5
Schistosoma mansoni zinc finger protein 0.002 0.0043 0.0166
Mycobacterium ulcerans thymidine phosphorylase 0.0612 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.014 0.0316
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0095 0.0095
Loa Loa (eye worm) hypothetical protein 0.0042 0.0408 0.0918
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0735 0.0735
Echinococcus multilocularis jun protein 0.0086 0.1153 0.1153
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.014 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0735 0.0735
Echinococcus granulosus muscleblind protein 0.0153 0.228 0.228
Schistosoma mansoni hypothetical protein 0.0021 0.0062 0.0235
Loa Loa (eye worm) hypothetical protein 0.0242 0.3781 0.8504
Brugia malayi Muscleblind-like protein 0.0153 0.228 0.4975
Brugia malayi follicle stimulating hormone receptor 0.0282 0.4447 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.014 0.5
Schistosoma mansoni jun-related protein 0.007 0.0882 0.3359
Echinococcus granulosus geminin 0.0174 0.2626 0.2626
Schistosoma mansoni hypothetical protein 0.0174 0.2626 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.014 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0925 0.208
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.1763 0.3966
Schistosoma mansoni survival motor neuron protein 0.0049 0.0537 0.2046
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.1763 0.3966
Schistosoma mansoni hypothetical protein 0.0049 0.0537 0.2046
Echinococcus granulosus zinc finger protein 0.002 0.0043 0.0043
Brugia malayi Bromodomain containing protein 0.0039 0.0366 0.0535
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0537 0.0932
Schistosoma mansoni bromodomain containing protein 0.0065 0.0797 0.3033

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 0.0126 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (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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