Detailed information for compound 1320728
Basic information
Technical information
- TDR Targets ID: 1320728
- Name: [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]- 3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)az anium
- MW: 406.603 | Formula: C27H38N2O++
-
H donors: 0
H acceptors: 1
LogP: 5.18
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCc1ccc(cc1)[N+](CCC(=O)CC[N+](c1ccc(cc1)CC=C)(C)C)(C)C
- InChi: 1S/C27H38N2O/c1-7-9-23-11-15-25(16-12-23)28(3,4)21-19-27(30)20-22-29(5,6)26-17-13-24(10-8-2)14-18-26/h7-8,11-18H,1-2,9-10,19-22H2,3-6H3/q+2
- InChiKey: ASEOEGXVKNFXKD-UHFFFAOYSA-N
Network
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Synonyms
- (4-allylphenyl)-[5-[(4-allylphenyl)-dimethyl-ammonio]-3-oxo-pentyl]-dimethyl-ammonium
- (4-allylphenyl)-[5-[(4-allylphenyl)-dimethylammonio]-3-oxopentyl]-dimethylammonium
- (4-allylphenyl)-[5-[(4-allylphenyl)-dimethyl-ammonio]-3-keto-pentyl]-dimethyl-ammonium
- [5-[dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxo-pentyl]-dimethyl-(4-prop-2-enylphenyl)azanium
- Lopac0_000113
- Lopac-A-9013
- NCGC00015102-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 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 % |
| Echinococcus multilocularis | serotonin receptor | Muscarinic acetylcholine receptor M1 | 460 aa | 432 aa | 26.6 % |
| Schistosoma mansoni | amine GPCR | Muscarinic acetylcholine receptor M1 | 460 aa | 463 aa | 27.0 % |
| Loa Loa (eye worm) | hypothetical protein | Muscarinic acetylcholine receptor M1 | 460 aa | 425 aa | 22.1 % |
| Schistosoma japonicum | ko:K04136 adrenergic receptor, alpha 1b, putative | Muscarinic acetylcholine receptor M1 | 460 aa | 462 aa | 23.4 % |
| Echinococcus granulosus | biogenic amine 5HT receptor | Muscarinic acetylcholine receptor M1 | 460 aa | 432 aa | 26.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.5 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.5 | 0.5 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.5 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.5 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.5 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.5 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.5 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.5 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.5 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 31.6227766 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 31.6227766 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (functional) | = 0.0079 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 (functional) | 0.1299 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) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 20.5962 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.7781 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (ADMET) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1437831
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.