Detailed information for compound 1383888
Basic information
Technical information
- TDR Targets ID: 1383888
- Name: 5,5-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylacety l)amino]-4,7-dihydrothieno[4,5-d]pyran-3-carb oxamide
- MW: 351.421 | Formula: C16H21N3O4S
-
H donors: 2
H acceptors: 3
LogP: 1.26
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C(=O)N1CCCC1)Nc1sc2c(c1C(=O)N)CC(OC2)(C)C
- InChi: 1S/C16H21N3O4S/c1-16(2)7-9-10(8-23-16)24-14(11(9)12(17)20)18-13(21)15(22)19-5-3-4-6-19/h3-8H2,1-2H3,(H2,17,20)(H,18,21)
- InChiKey: DGORKXSNXXTETL-UHFFFAOYSA-N
Network
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Synonyms
- 5,5-dimethyl-2-[(2-oxo-2-pyrrolidin-1-yl-acetyl)amino]-4,7-dihydrothieno[4,5-d]pyran-3-carboxamide
- 2-[(1,2-dioxo-2-1-pyrrolidinylethyl)amino]-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxamide
- 2-[(2-keto-2-pyrrolidin-1-yl-acetyl)amino]-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-3-carboxamide
- 5,5-dimethyl-2-[(2-oxo-2-pyrrolidin-1-yl-ethanoyl)amino]-4,7-dihydrothieno[4,5-d]pyran-3-carboxamide
- ZINC06669629
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 | _UBC13, UbcH-ben, UbcH13 | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2, putative | _UBC13, UbcH-ben, UbcH13 | 152 aa | 153 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0046 | 0.258 | 0.5 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.258 | 0.5 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.258 | 0.5 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0046 | 0.258 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0046 | 0.258 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0046 | 0.258 | 0.5 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.258 | 0.5 |
| Brugia malayi | Ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0046 | 0.258 | 0.5 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.258 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 1.465 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155] | ChEMBL. | No reference |
| IC50 (functional) | = 9.622 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343] | ChEMBL. | No reference |
| Potency (functional) | = 2.8184 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.7781 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | = 70.7946 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) | 100 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Saccharomyces cerevisiae | ChEMBL23 | ||
| Homo sapiens | 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: CHEMBL1534719
Bibliographic References
No literature references available for this target.
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