Detailed information for compound 454706
Basic information
Technical information
- Name: Unnamed compound
- MW: 408.49 | Formula: C24H28N2O4
-
H donors: 0
H acceptors: 1
LogP: 4.06
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc2CN(/C=N/c3ccc4c(c3)C(CCC4)OC(=O)C)CCc2cc1OC
- InChi: 1S/C24H28N2O4/c1-16(27)30-22-6-4-5-17-7-8-20(13-21(17)22)25-15-26-10-9-18-11-23(28-2)24(29-3)12-19(18)14-26/h7-8,11-13,15,22H,4-6,9-10,14H2,1-3H3/b25-15+
- InChiKey: LHDVHKCXIMBGFK-MFKUBSTISA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | dopamine receptor D2 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 4 | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma mansoni | biogenic amine (5HT) receptor | Get druggable targets OG5_133074 | All targets in OG5_133074 |
| Echinococcus granulosus | biogenic amine 5HT receptor | Get druggable targets OG5_133074 | All targets in OG5_133074 |
| Echinococcus multilocularis | biogenic amine (5HT) receptor | Get druggable targets OG5_133074 | All targets in OG5_133074 |
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.2108 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.2108 | 1 | 1 |
| Onchocerca volvulus | 0.2108 | 1 | 1 | |
| Schistosoma mansoni | peroxidasin | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.2108 | 1 | 1 |
| Onchocerca volvulus | 0.2108 | 1 | 1 | |
| Onchocerca volvulus | 0.2108 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.2108 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.2108 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Toxoplasma gondii | EGF family domain-containing protein | 0.05 | 0 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.2108 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Giardia lamblia | High cysteine protein | 0.05 | 0 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.2108 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.2108 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.2108 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.2108 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.2108 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.2108 | 1 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.2108 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2108 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Agonist activity at muscarinic M4 receptor in mouse NIE115 cells assessed as reduction of PACAP-induced cAMP levels at 0.1 uM to 10 nM in presence of atropine | ChEMBL. | 17317171 | |
| Activity (functional) | 0 | Agonist activity at muscarinic M4 receptor in mouse NIE115 cells assessed as reduction of PACAP-induced cAMP levels at 0.1 uM to 10 nM in presence of atropine | ChEMBL. | 17317171 |
| Activity (functional) | 0 | Antipsychotic effect in rat assessed as suppression of amphetamine-induced hyperactivity at 10 mg/kg, ip | ChEMBL. | 17317171 |
| Ki (binding) | = 0.2 uM | Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor | ChEMBL. | 17317171 |
| Ki (binding) | = 0.2 uM | Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor | ChEMBL. | 17317171 |
| Ki (binding) | = 0.4 uM | Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells | ChEMBL. | 17317171 |
| Ki (binding) | = 0.4 uM | Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells | ChEMBL. | 17317171 |
| Ki (binding) | = 11 uM | Displacement of [3H]spiperone from dopamine D2 receptor | ChEMBL. | 17317171 |
| Ki (binding) | = 11 uM | Displacement of [3H]spiperone from dopamine D2 receptor | ChEMBL. | 17317171 |
| Ratio Ki (binding) | = 28 | Selectivity for 5HT7 receptor over dopamine D2 receptor | ChEMBL. | 17317171 |
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: CHEMBL240022
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.