Detailed information for compound 1433388
Basic information
Technical information
- TDR Targets ID: 1433388
- Name: 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazep in-6-yl)-N-(2,3-dimethylphenyl)acetamide
- MW: 407.85 | Formula: C22H18ClN3O3
-
H donors: 1
H acceptors: 3
LogP: 4.07
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1cccc(c1C)C)CN1c2cc(Cl)ccc2Oc2c(C1=O)cccn2
- InChi: 1S/C22H18ClN3O3/c1-13-5-3-7-17(14(13)2)25-20(27)12-26-18-11-15(23)8-9-19(18)29-21-16(22(26)28)6-4-10-24-21/h3-11H,12H2,1-2H3,(H,25,27)
- InChiKey: DYRYLJUYRJEEOV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(8-chloro-5-oxo-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2,3-dimethylphenyl)acetamide
- 2-(8-chloro-5-oxo-6-pyrido[2,3-b][1,5]benzoxazepinyl)-N-(2,3-dimethylphenyl)acetamide
- 2-(8-chloro-5-keto-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2,3-dimethylphenyl)acetamide
- 2-(8-chloro-5-oxo-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2,3-dimethylphenyl)ethanamide
- E645-0683
- NCGC00124203-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Equus caballus | Ferritin light chain | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Echinococcus multilocularis | expressed protein | Ferritin light chain | 175 aa | 146 aa | 30.1 % |
| Schistosoma japonicum | Ferritin, putative | Ferritin light chain | 175 aa | 144 aa | 24.3 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| Echinococcus granulosus | expressed protein | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0064 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0064 | 1 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0064 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0064 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0064 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0064 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.2327 | 0.2327 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0064 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.8587 | 0.8587 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.8587 | 0.8587 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0064 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0064 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.2327 | 0.2327 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0064 | 1 | 0.5 |
| Onchocerca volvulus | 0.0064 | 1 | 0.5 | |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0064 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0064 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0064 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0064 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0064 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.8587 | 0.8587 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0064 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0064 | 1 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0064 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0064 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0064 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0064 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0064 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0064 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0064 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.8587 | 0.8587 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.2327 | 0.2327 |
| Brugia malayi | steroid hormone receptor | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0064 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0064 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0064 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | 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) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1593347
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.