Detailed information for compound 1382911
Basic information
Technical information
- TDR Targets ID: 1382911
- Name: 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethy l]-6-methyl-1,4-benzoxazin-3-one
- MW: 336.384 | Formula: C20H20N2O3
-
H donors: 0
H acceptors: 2
LogP: 2.9
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc2c(c1)N(CC(=O)N1CCCc3c1cccc3)C(=O)CO2
- InChi: 1S/C20H20N2O3/c1-14-8-9-18-17(11-14)22(20(24)13-25-18)12-19(23)21-10-4-6-15-5-2-3-7-16(15)21/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3
- InChiKey: OZXUEPNHIUGBDI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-6-methyl-1,4-benzoxazin-3-one
- 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-6-methyl-1,4-benzoxazin-3-one
- ZINC01362062
- 4-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-6-methyl-4H-benzo[1,4]oxazin-3-one
- MLS000033496
- SMR000007338
- ASN 06913099
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 | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | 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 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.1767 | 0.1767 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.3289 | 0.3289 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.4591 | 0.4591 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3289 | 0.3289 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.4591 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.3289 | 0.3289 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.4591 | 0.4591 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.4591 | 0.4591 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.3289 | 0.3289 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.4591 | 0.4591 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.1767 | 0.1767 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.4591 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.1767 | 0.3848 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.4591 | 0.4591 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.4591 | 0.4591 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.1623 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.5481 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 4.1475 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 100 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 of PTHR Inhibitors: 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: CHEMBL1540369
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.