Detailed information for compound 1435666
Basic information
Technical information
- TDR Targets ID: 1435666
- Name: N-[2-furan-2-yl-8-hydroxy-6-(4-methylphenoxy) -4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dio xin-7-yl]acetamide
- MW: 389.399 | Formula: C20H23NO7
-
H donors: 2
H acceptors: 2
LogP: 1.15
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)NC1C(OC2C(C1O)OC(OC2)c1ccco1)Oc1ccc(cc1)C
- InChi: 1S/C20H23NO7/c1-11-5-7-13(8-6-11)26-20-16(21-12(2)22)17(23)18-15(27-20)10-25-19(28-18)14-4-3-9-24-14/h3-9,15-20,23H,10H2,1-2H3,(H,21,22)
- InChiKey: FJXGLXVROYMCBR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[2-(2-furyl)-8-hydroxy-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-yl]acetamide
- N-[2-furan-2-yl-8-hydroxy-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-yl]ethanamide
- SMR000178332
- BAS 05947633
- MLS000559275
- N-(2-Furan-2-yl-8-hydroxy-6-p-tolyloxy-hexahydro-pyrano[3,2-d][1,3]dioxin-7-yl)-acetamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Human immunodeficiency virus 1 | Aberrant vpr protein | 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | uracil-DNA glycosylase | 0.0186 | 1 | 1 |
| Mycobacterium tuberculosis | Probable uracil DNA glycosylase, UdgB | 0.0186 | 1 | 1 |
| Trichomonas vaginalis | uracil DNA glycosylase, putative | 0.0186 | 1 | 0.5 |
| Trypanosoma brucei | uracil-DNA glycosylase, putative | 0.0186 | 1 | 0.5 |
| Trypanosoma cruzi | uracil-DNA glycosylase | 0.0186 | 1 | 0.5 |
| Entamoeba histolytica | uracil-DNA glycosylase, putative | 0.0186 | 1 | 0.5 |
| Schistosoma mansoni | uracil-DNA glycosylase | 0.0186 | 1 | 1 |
| Schistosoma mansoni | G/t mismatch-specific thymine DNA glycosylase | 0.0186 | 1 | 1 |
| Treponema pallidum | DNA polymerase | 0.0186 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein, conserved | 0.0186 | 1 | 0.5 |
| Plasmodium falciparum | uracil-DNA glycosylase | 0.0186 | 1 | 0.5 |
| Loa Loa (eye worm) | uracil-DNA glycosylase | 0.0186 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | uracil-DNA glycosylase | 0.0186 | 1 | 0.5 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0186 | 1 | 0.5 |
| Mycobacterium ulcerans | glycosylase | 0.0186 | 1 | 1 |
| Mycobacterium leprae | PROBABLE URACIL-DNA GLYCOSYLASE UNG (UDG) | 0.0186 | 1 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0186 | 1 | 1 |
| Echinococcus multilocularis | uracil DNA glycosylase | 0.0186 | 1 | 1 |
| Chlamydia trachomatis | uracil DNA glycosylase | 0.0186 | 1 | 0.5 |
| Leishmania major | uracil-DNA-glycosylase, putative | 0.0186 | 1 | 1 |
| Toxoplasma gondii | uracil-DNA glycosylase | 0.0186 | 1 | 1 |
| Echinococcus granulosus | uracil DNA glycosylase | 0.0186 | 1 | 1 |
| Plasmodium vivax | uracil-DNA glycosylase, putative | 0.0186 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.8184 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 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) | 18.526 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) | = 19.9526 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] | ChEMBL. | No reference |
| Potency (functional) | = 100 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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: CHEMBL1600431
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.