Detailed information for compound 142068
Basic information
Technical information
- Name: Unnamed compound
- MW: 380.44 | Formula: C21H24N4O3
-
H donors: 0
H acceptors: 3
LogP: 2.47
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=c1ccoc2c1cc(OCCCCN1CCN(CC1)c1ncccn1)cc2
- InChi: 1S/C21H24N4O3/c26-19-6-15-28-20-5-4-17(16-18(19)20)27-14-2-1-9-24-10-12-25(13-11-24)21-22-7-3-8-23-21/h3-8,15-16H,1-2,9-14H2
- InChiKey: IEXFIAQAMBALMB-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Dopamine receptor | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Schistosoma japonicum | ko:K04136 adrenergic receptor, alpha 1b, putative | Dopamine receptor | 475 aa | 405 aa | 33.3 % |
| Schistosoma japonicum | ko:K04135 adrenergic receptor, alpha 1a, putative | Dopamine receptor | 475 aa | 398 aa | 34.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | nephrin | 0.0449 | 0.6473 | 1 |
| Onchocerca volvulus | Basement membrane proteoglycan homolog | 0.0159 | 0 | 0.5 |
| Loa Loa (eye worm) | immunoglobulin I-set domain-containing protein | 0.0575 | 0.9264 | 1 |
| Echinococcus granulosus | nephrin | 0.0449 | 0.6473 | 1 |
| Loa Loa (eye worm) | immunoglobulin I-set domain-containing protein | 0.0575 | 0.9264 | 1 |
| Echinococcus granulosus | irregular chiasm roughest protein | 0.0449 | 0.6473 | 1 |
| Echinococcus granulosus | nephrin | 0.0449 | 0.6473 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0449 | 0.6473 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0449 | 0.6473 | 1 |
| Echinococcus granulosus | Immunoglobulin | 0.0449 | 0.6473 | 1 |
| Echinococcus multilocularis | Immunoglobulin | 0.0449 | 0.6473 | 1 |
| Echinococcus multilocularis | irregular chiasm roughest protein immunoglobulin set domain containing protein | 0.0449 | 0.6473 | 1 |
| Echinococcus multilocularis | conserved hypothetical protein | 0.0449 | 0.6473 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 3.6 mg kg-1 | Inhibition of mouse intraperitoneally. | ChEMBL. | 1671416 |
| ED50 (functional) | = 3.6 mg kg-1 | Inhibition of mouse intraperitoneally. | ChEMBL. | 1671416 |
| ED50 (functional) | = 8.2 mg kg-1 | Inhibition of rat locomotor activity after being administered perorally. | ChEMBL. | 1671416 |
| IC50 (binding) | = 349 nM | Compound was tested for inhibitory binding activity against Dopamine receptor in rat striatal membranes using [3H]-HAL as the the radioligand. | ChEMBL. | 1671416 |
| IC50 (binding) | = 349 nM | Compound was tested for inhibitory binding activity against Dopamine receptor in rat striatal membranes using [3H]-HAL as the the radioligand. | ChEMBL. | 1671416 |
| Inhibition (functional) | = 100 % | Compound tested for % inhibition of DA neuronal firing at an intraperitoneal dose of 2.5 mg/kg. | ChEMBL. | 1671416 |
| Reversal (functional) | = 100 % | Compound tested for % reversal of DOPA accumulation at an intraperitoneal dose of 30 mg/kg. | ChEMBL. | 1671416 |
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: CHEMBL87776
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.