Detailed information for compound 1409283
Basic information
Technical information
- TDR Targets ID: 1409283
- Name: N'-[(3-methoxyphenyl)methyl]-N-[2-(1-phenylsu lfonylpiperidin-2-yl)ethyl]oxamide
- MW: 459.558 | Formula: C23H29N3O5S
-
H donors: 2
H acceptors: 4
LogP: 2.83
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1)CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1
- InChi: 1S/C23H29N3O5S/c1-31-20-10-7-8-18(16-20)17-25-23(28)22(27)24-14-13-19-9-5-6-15-26(19)32(29,30)21-11-3-2-4-12-21/h2-4,7-8,10-12,16,19H,5-6,9,13-15,17H2,1H3,(H,24,27)(H,25,28)
- InChiKey: CIANMPALSZPWSM-UHFFFAOYSA-N
Network
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Synonyms
- N'-[(3-methoxyphenyl)methyl]-N-[2-(1-phenylsulfonyl-2-piperidyl)ethyl]oxamide
- N'-[(3-methoxyphenyl)methyl]-N-[2-(1-phenylsulfonyl-2-piperidinyl)ethyl]oxamide
- N'-(3-methoxybenzyl)-N-[2-(1-phenylsulfonyl-2-piperidyl)ethyl]oxamide
- N'-[(3-methoxyphenyl)methyl]-N-[2-(1-phenylsulfonylpiperidin-2-yl)ethyl]ethanediamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 % |
| 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 granulosus | tyrosine protein phosphatase non receptor type | 0.0094 | 0.9332 | 0.9332 |
| Echinococcus multilocularis | tyrosine protein phosphatase non receptor type | 0.0094 | 0.9332 | 0.9332 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.4486 | 0.4486 |
| Schistosoma mansoni | inhibitor of apoptosis (iap) domain family member | 0.01 | 1 | 1 |
| Brugia malayi | Inhibitor of Apoptosis domain containing protein | 0.01 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.5102 | 0.5102 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.4486 | 0.4486 |
| Schistosoma mansoni | caspase-7 (C14 family) | 0.0033 | 0.1671 | 0.1671 |
| Echinococcus multilocularis | apoptotic protease activating factor 1 | 0.0033 | 0.1671 | 0.1671 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.274 | 0.274 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.1671 | 0.1671 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.4486 | 0.4486 |
| Echinococcus granulosus | tyrosine protein phosphatase non receptor type | 0.0094 | 0.9332 | 0.9332 |
| Echinococcus multilocularis | inhibitor of apoptosis protein | 0.01 | 1 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.4486 | 0.4486 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.1671 | 0.1671 |
| Onchocerca volvulus | Deterin homolog | 0.01 | 1 | 1 |
| Echinococcus granulosus | apoptotic protease activating factor 1 | 0.0033 | 0.1671 | 0.1671 |
| Schistosoma mansoni | protein tyrosine phosphatase n11 (shp2) | 0.0094 | 0.9332 | 0.9332 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.274 | 0.274 |
| Brugia malayi | Cell death protein 3 precursor | 0.0033 | 0.1671 | 0.1671 |
| Echinococcus multilocularis | tyrosine protein phosphatase non receptor type | 0.0094 | 0.9332 | 0.9332 |
| Echinococcus granulosus | inhibitor of apoptosis protein | 0.01 | 1 | 1 |
| Schistosoma mansoni | inhibitor of apoptosis protein | 0.01 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.01 | 1 | 1 |
| Echinococcus multilocularis | baculoviral IAP repeat containing protein | 0.01 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.5102 | 0.5102 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.4486 | 0.4486 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.4486 | 0.4486 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.4486 | 0.4486 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 1 | 1 |
| Echinococcus multilocularis | caspase 2 | 0.0033 | 0.1671 | 0.1671 |
| Onchocerca volvulus | 0.01 | 1 | 1 | |
| Schistosoma mansoni | hypothetical protein | 0.0033 | 0.1671 | 0.1671 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.4486 | 0.4486 |
| Brugia malayi | hypothetical protein | 0.0033 | 0.1671 | 0.1671 |
| Loa Loa (eye worm) | protein-tyrosine phosphatase | 0.0094 | 0.9332 | 0.9332 |
| Echinococcus granulosus | baculoviral IAP repeat containing protein | 0.01 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.5102 | 0.5102 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.4486 | 0.4486 |
| Brugia malayi | Protein-tyrosine phosphatase containing protein | 0.0094 | 0.9332 | 0.9332 |
| Echinococcus granulosus | caspase 2 | 0.0033 | 0.1671 | 0.1671 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.274 | 0.274 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.5102 | 0.5102 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | 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) | 11.6891 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) | = 39.8107 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) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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: CHEMBL1552917
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.