Detailed information for compound 1456715
Basic information
Technical information
- TDR Targets ID: 1456715
- Name: 2,3-dihydro-1,4-benzodioxin-7-yl-[1-(4-methox yphenyl)sulfonylpiperidin-4-yl]methanone
- MW: 417.475 | Formula: C21H23NO6S
-
H donors: 0
H acceptors: 3
LogP: 2.59
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)c1ccc2c(c1)OCCO2
- InChi: 1S/C21H23NO6S/c1-26-17-3-5-18(6-4-17)29(24,25)22-10-8-15(9-11-22)21(23)16-2-7-19-20(14-16)28-13-12-27-19/h2-7,14-15H,8-13H2,1H3
- InChiKey: XJUHBVVLMWFXQJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2,3-dihydro-1,4-benzodioxin-7-yl-[1-(4-methoxyphenyl)sulfonyl-4-piperidyl]methanone
- 2,3-dihydro-1,4-benzodioxin-7-yl-[1-(4-methoxyphenyl)sulfonyl-4-piperidinyl]methanone
- SMR000007094
- (2,3-Dihydro-benzo[1,4]dioxin-6-yl)-[1-(4-methoxy-benzenesulfonyl)-piperidin-4-yl]-methanone
- MLS000074622
- ASN 06584186
- ZINC01336831
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | lamin | 0.0033 | 0.4263 | 0.4263 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.4263 | 0.4263 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.4263 | 0.4001 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.4263 | 0.4263 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0438 | 0.0438 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.4263 | 0.4263 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.4263 | 0.4263 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.4263 | 0.4001 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.4263 | 0.4263 |
| Onchocerca volvulus | 0.0033 | 0.4263 | 0.5 | |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.4263 | 0.4263 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.4113 | 0.4113 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.4263 | 0.4263 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.4263 | 0.4263 |
| Onchocerca volvulus | 0.0033 | 0.4263 | 0.5 | |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (binding) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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: CHEMBL1450651
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.