Detailed information for compound 21619
Basic information
Technical information
- Name: Unnamed compound
- MW: 412.28 | Formula: C20H18BrN3O2
-
H donors: 2
H acceptors: 2
LogP: 4.68
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C[n+]1ccc(cc1)/C=C/c1cccc2c1cccc2)NC(=O)N.[Br-]
- InChi: 1S/C20H17N3O2.BrH/c21-20(25)22-19(24)14-23-12-10-15(11-13-23)8-9-17-6-3-5-16-4-1-2-7-18(16)17;/h1-13H,14H2,(H2-,21,22,24,25);1H/b9-8+;
- InChiKey: DERNBFPVJNAQRT-HRNDJLQDSA-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 | Choline acetylase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | nAChR subunit | 0.0221 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor subunit alpha 8 | 0.0221 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor a11 subunit | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor alpha subunit | 0.0221 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.0221 | 1 | 1 |
| Onchocerca volvulus | 0.0221 | 1 | 1 | |
| Echinococcus multilocularis | nicotinic acetylcholine receptor beta 1 subunit | 0.0221 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | acetylcholine receptor subunit beta 1 | 0.0221 | 1 | 1 |
| Onchocerca volvulus | 0.0221 | 1 | 1 | |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | choline O acetyltransferase | 0.0198 | 0.7702 | 0.7702 |
| Brugia malayi | Cation transporter family protein | 0.0221 | 1 | 1 |
| Onchocerca volvulus | 0.0221 | 1 | 1 | |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-gated chloride channel alpha3A subunit | 0.0221 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0119 | 0 | 0.5 |
| Loa Loa (eye worm) | LGC-31 protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor alpha subunit | 0.0221 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Brugia malayi | acetylcholine receptor protein, alpha-like chain, putative | 0.0221 | 1 | 1 |
| Onchocerca volvulus | Putative nachr subunit | 0.0221 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit alpha 8 | 0.0221 | 1 | 1 |
| Brugia malayi | nicotinic acetylcholine receptor alpha subunit, putative | 0.0221 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0221 | 1 | 1 |
| Brugia malayi | nicotinic acetylcholine receptor beta-1 chain precursor | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | ACC-1 protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0198 | 0.7702 | 0.7702 |
| Echinococcus granulosus | choline O acetyltransferase | 0.0198 | 0.7702 | 0.7702 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.0221 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | nAChR subunit | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholine receptor alpha subunit | 0.0221 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.0221 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.0221 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Echinococcus granulosus | nAChR subunit | 0.0221 | 1 | 1 |
| Onchocerca volvulus | 0.0221 | 1 | 1 | |
| Schistosoma mansoni | nAChR subunit | 0.0221 | 1 | 1 |
| Echinococcus granulosus | acetylcholine receptor subunit beta 1 | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor a11 subunit | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Brugia malayi | Hypothetical glycine receptor like protein T20B12.9 in chromosome III | 0.0221 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.0221 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | excitatory GABA receptor EXP-1A | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | ligand-Gated ion Channel family member | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0221 | 1 | 1 |
| Echinococcus granulosus | neuronal acetylcholine receptor subunit alpha 4 | 0.0221 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | neuronal acetylcholine receptor subunit alpha 4 | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor non-alpha subunit | 0.0221 | 1 | 1 |
| Brugia malayi | gamma-aminobutyric-acid receptor beta subunit precursor | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.0221 | 1 | 1 |
| Brugia malayi | acetylcholine receptor, alpha-type subunit unc-38 precursor | 0.0221 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | choline O-acetyltransferase | 0.0198 | 0.7702 | 0.7702 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Echinococcus granulosus | Cys loop ligand gated ion channel subunit | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor beta 1 subunit | 0.0221 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor alpha subunit | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | ACC-1 protein | 0.0221 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0221 | 1 | 1 |
| Onchocerca volvulus | 0.0221 | 1 | 1 | |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta2-like) | 0.0221 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit type | 0.0221 | 1 | 1 |
| Brugia malayi | acetylcholine receptor alpha subunit precursor, putative | 0.0221 | 1 | 1 |
| Onchocerca volvulus | 0.0221 | 1 | 1 | |
| Schistosoma mansoni | choline o-acyltransferase | 0.0198 | 0.7702 | 0.7702 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 1 | 1 |
| Brugia malayi | Choline O-acetyltransferase | 0.0198 | 0.7702 | 0.7702 |
| Echinococcus multilocularis | Cys loop ligand gated ion channel subunit | 0.0221 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.0221 | 1 | 1 |
| Brugia malayi | Choline O-acetyltransferase | 0.0198 | 0.7702 | 0.7702 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.0221 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.0221 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.0221 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| I50 (binding) | = 370000000 M | Inhibition of choline acetyltransferase (ChAT) activity | ChEMBL. | 3336013 |
| I50 (binding) | = 14000000000 M | Inhibition of acetylcholinesterase (AChE) activity | ChEMBL. | 3336013 |
| IC50 (binding) | = 0.0000037 M | Inhibition of choline acetyltransferase (ChAT) activity | ChEMBL. | 3336013 |
| IC50 (binding) | = 0.00014 M | Inhibition of acetylcholinesterase (AChE) activity | ChEMBL. | 3336013 |
| Ratio (binding) | = 38 | Degree of specificity expressed as the ratio of I50 of AChE to I50 of ChAT | ChEMBL. | 3336013 |
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: CHEMBL279153
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.