Detailed information for compound 1246155
Basic information
Technical information
- TDR Targets ID: 1246155
- Name: prop-2-enyl (4S,6S)-4-(4-ethynylphenyl)-6-[[4 -(hydroxymethyl)phenyl]methoxy]-5,6-dihydro-4 H-pyran-2-carboxylate
- MW: 404.455 | Formula: C25H24O5
-
H donors: 1
H acceptors: 2
LogP: 4.19
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCOC(=O)C1=C[C@H](C[C@H](O1)OCc1ccc(cc1)CO)c1ccc(cc1)C#C
- InChi: 1S/C25H24O5/c1-3-13-28-25(27)23-14-22(21-11-9-18(4-2)10-12-21)15-24(30-23)29-17-20-7-5-19(16-26)6-8-20/h2-3,5-12,14,22,24,26H,1,13,15-17H2/t22-,24+/m1/s1
- InChiKey: UADJZERYAAIURI-VWNXMTODSA-N
Network
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Synonyms
- allyl (4S,6S)-4-(4-ethynylphenyl)-6-[[4-(hydroxymethyl)phenyl]methoxy]-5,6-dihydro-4H-pyran-2-carboxylate
- (4S,6S)-4-(4-ethynylphenyl)-6-[[4-(hydroxymethyl)phenyl]methoxy]-5,6-dihydro-4H-pyran-2-carboxylic acid allyl ester
- (4S,6S)-4-(4-ethynylphenyl)-6-(4-methylolbenzyl)oxy-5,6-dihydro-4H-pyran-2-carboxylic acid allyl ester
- MLS000766367
- SMR000389510
- (2S,4S)-allyl 4-(4-ethynylphenyl)-2-(4-(hydroxymethyl)benzyloxy)-3,4-dihydro-2H-pyran-6-carboxylate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 0.615 | 0.615 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0054 | 0.615 | 0.8338 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.3568 | 0.4837 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 0.615 | 1 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 0.615 | 0.615 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.615 | 0.8338 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 1 | 1 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 0.615 | 0.615 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.2937 | 0.2937 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.2937 | 0.4775 |
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 0.615 | 0.615 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.3568 | 0.4837 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.7376 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.7376 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.3568 | 0.3568 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0023 | 0 | 0.5 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 0.615 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.7376 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.7376 | 1 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0023 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 195 um | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] | ChEMBL. | No reference |
| Potency (functional) | 1.3115 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 9.285 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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) | 79.4328 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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.
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
- ChEMBL: CHEMBL1319692
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.