Detailed information for compound 256319
Basic information
Technical information
- TDR Targets ID: 256319
- Name: 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3 -b][1,4]benzoxazepine
- MW: 328.796 | Formula: C17H17ClN4O
-
H donors: 0
H acceptors: 1
LogP: 2.33
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CCN(CC1)C1=Nc2cccnc2Oc2c1cc(Cl)cc2
- InChi: 1S/C17H17ClN4O/c1-21-7-9-22(10-8-21)16-13-11-12(18)4-5-15(13)23-17-14(20-16)3-2-6-19-17/h2-6,11H,7-10H2,1H3
- InChiKey: CMKNDZODKSREHV-UHFFFAOYSA-N
Network
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Synonyms
- 8-chloro-6-(4-methyl-1-piperazinyl)pyrido[2,3-b][1,4]benzoxazepine
- 8-chloro-6-(4-methylpiperazino)pyrido[2,3-b][1,4]benzoxazepine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Serotonin 2 (5-HT2) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine D1 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine D2 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Muscarinic acetylcholine receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | 5-hydroxytryptamine receptor 1, putative | Get druggable targets OG5_132667 | All targets in OG5_132667 |
| Schistosoma japonicum | 5-hydroxytryptamine receptor, putative | Get druggable targets OG5_132667 | All targets in OG5_132667 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | peptidyl glycine alpha amidating monooxygenase | 0.1198 | 0.3623 | 0.5 |
| Brugia malayi | Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein | 0.1198 | 0.3623 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1198 | 0.3623 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1198 | 0.3623 | 0.5 |
| Brugia malayi | Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein | 0.0608 | 0.0107 | 0.0294 |
| Echinococcus multilocularis | peptidyl glycine alpha amidating monooxygenase | 0.1198 | 0.3623 | 0.5 |
| Brugia malayi | Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein | 0.1198 | 0.3623 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| -Log Ki (binding) | = 5.86 | Binding affinity against muscarinic (M) receptor | ChEMBL. | 7907148 |
| -Log Ki (binding) | = 5.97 | Binding affinity against dopamine receptor D1 | ChEMBL. | 7907148 |
| -Log Ki (binding) | = 6.44 | Binding affinity against dopamine D2 receptor | ChEMBL. | 7907148 |
| -Log Ki (binding) | = 7.35 | Binding affinity against serotonin 5-hydroxytryptamine 2 receptor | ChEMBL. | 7907148 |
| Inhibition (functional) | = 100 % | Inhibitory activity in apomorphine antagonism test at a dose of 20mg/kg,sc | ChEMBL. | 7907148 |
| Ki (binding) | = 5.86 | Binding affinity against muscarinic (M) receptor | ChEMBL. | 7907148 |
| Ki (binding) | = 5.97 | Binding affinity against dopamine receptor D1 | ChEMBL. | 7907148 |
| Ki (binding) | = 6.44 | Binding affinity against dopamine D2 receptor | ChEMBL. | 7907148 |
| Ki (binding) | = 7.35 | Binding affinity against serotonin 5-hydroxytryptamine 2 receptor | ChEMBL. | 7907148 |
| Ratio (binding) | = 1.08 | Ratio of binding affinity towards D2 to D1 receptor was measured | ChEMBL. | 7907148 |
| Ratio (binding) | = 1.1 | Ratio of binding affinity towards D2 to muscarinic receptor (M) was measured | ChEMBL. | 7907148 |
| Ratio (binding) | = 1.14 | Ratio of binding affinity towards 5-HT2 to D2 receptor was measured | ChEMBL. | 7907148 |
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: CHEMBL149240
- PubChem: 11724078
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.