Detailed information for compound 1307898
Basic information
Technical information
- TDR Targets ID: 1307898
- Name: 8-bromo-4-piperidin-1-ylpyrimido[4,5-b][1,4]b enzoxazepine
- MW: 359.221 | Formula: C16H15BrN4O
-
H donors: 0
H acceptors: 3
LogP: 3.93
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc2c(c1)C=Nc1c(O2)ncnc1N1CCCCC1
- InChi: 1S/C16H15BrN4O/c17-12-4-5-13-11(8-12)9-18-14-15(19-10-20-16(14)22-13)21-6-2-1-3-7-21/h4-5,8-10H,1-3,6-7H2
- InChiKey: PSVJMJZHURBTDI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 8-bromo-4-(1-piperidyl)pyrimido[4,5-b][1,4]benzoxazepine
- 8-bromo-4-piperidino-pyrimido[4,5-b][1,4]benzoxazepine
- 8-bromo-4-piperidin-1-yl-pyrimido[4,5-b][1,4]benzoxazepine
- SMR000039282
- ZINC04338466
- MLS000079250
- Oprea1_022837
- STOCK1S-47378
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase 1 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
| 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 |
|---|---|---|---|---|
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 1 | 1 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 1 | 0.5 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3678 | 0.3678 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 1 | 0.5 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3678 | 0.343 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3678 | 0.3678 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3548 | 0.3548 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.3678 | 0.5 | |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3678 | 0.3678 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 1 | 0.5 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3678 | 0.3678 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0377 | 0.0377 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus granulosus | lamin | 0.0033 | 0.3678 | 0.3678 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.3678 | 0.5 | |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 1 | 1 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 1 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3678 | 0.343 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 20 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) | > 79.4 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135] | ChEMBL. | No reference |
| IC50 (functional) | > 79.4 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126] | ChEMBL. | No reference |
| IC50 (functional) | > 79.4 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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) | 17.7828 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 Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 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) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1414751
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.