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Compound InformationSONAR Target prediction
Name:

Choline bromide

Unique Identifier:LOPAC 00756
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:BrC5H15NO
Molecular Weight:169.964 g/mol
X log p:-0.467  (online calculus)
Lipinksi Failures0
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:2
Canonical Smiles:[BrH-].C[N+](C)(C)CCO
Class:Cholinergic
Action:Substrate
Selectivity:Choline acetyltransferase
Generic_name:Choline
Chemical_iupac_name:2-hydroxyethyl-trimethyl-ammonium
Drug_type:Experimental
Kegg_compound_id:C00114
Drugbank_id:EXPT00913
Melting_point:113 oC (Boiling point), 244-247 oC MP as chloride salt.
H2o_solubility:Soluble
Cas_registry_number:62-49-7
Drug_category:ATC:N02BA03; ATC:N07AX02; Dietary supplement; Micronutrient
Indication:For nutritional supplementation, also for treating dietary shortage or imbalance
Pharmacology:This compound is needed for good nerve conduction throughout the CNS (central
nervous system) as it is a precursor to acetylcholine (ACh). Choline is also needed
for gallbladder regulation, liver function and lecithin (a key lipid) formation.
Choline also aids in fat and cholesterol metabolism and prevents excessive fat build
up in the liver. Choline has been used to mitigate the effects of Parkinsonism and
tardive dyskinesia. Choline deficiencies may result in excessive build-up of fat in
the liver, high blood pressure, gastric ulcers, kidney and liver dysfunction and
stunted growth.
Mechanism_of_action:Choline is a major part of the polar head group of phosphatidylcholine.
Phosphatidylcholine-s role in the maintenance of cell membrane integrity is vital to
all of the basic biological processes: information flow, intracellular communication
and bioenergetics. Inadequate choline intake would negatively affect all these
processes. Choline is also a major part of another membrane phospholipid,
sphingomyelin, also important for the maintenance of cell structure and function. It
is noteworthy and not surprising that choline deficiency in cell culture causes
apoptosis or programmed cell death. This appears to be due to abnormalities in cell
membrane phosphatidylcholine content and an increase in ceramide, a precursor, as
well as a metabolite, of sphingomyelin. Ceramide accumulation, which is caused by
choline deficiency, appears to activate Caspase, a type of enzyme that mediates
apoptosis. Betaine or trimethylglycine is derived from choline via an oxidation
reaction. Betaine is one of the factors that maintains low levels of homocysteine by
resynthesizing L-methionine from homocysteine. Elevated homocysteine levels are a
significant risk factor for atherosclerosis, as well as other cardiovascular and
neurological disorders. Acetylcholine is one of the major neurotransmitters and
requires choline for its synthesis. Adequate acetylcholine levels in the brain are
believed to be protective against certain types of dementia, including Alzheimer-s
disease.
Organisms_affected:Humans and other mammals

Found: 2 active | as graph: single | with analogs << Back 1 2
Species: 4932
Condition: LGE1
Replicates: 2
Raw OD Value: r im 0.5184±0.0196576
Normalized OD Score: sc h 1.1328±0.00585306
Z-Score: 4.5565±0.0675538
p-Value: 0.00000532944
Z-Factor: 0.522313
Fitness Defect: 12.1423
Bioactivity Statement: Active
Experimental Conditions
Library:Lopac
Plate Number and Position:3|B11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.30 Celcius
Date:2005-11-29 YYYY-MM-DD
Plate CH Control (+):0.038475±0.00058
Plate DMSO Control (-):0.47057499999999997±0.00752
Plate Z-Factor:0.9284
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DBLink | Rows returned: 212 3 4 Next >> 
305 2-hydroxyethyl-trimethyl-azanium
6209 2-hydroxyethyl-trimethyl-azanium chloride
7902 2-dimethylaminoethanol
8016 2-methylaminoethanol
31255 2-hydroxyethyl-trimethyl-azanium hydroxide
74724 2-hydroxyethyl-trimethyl-azanium bromide

internal high similarity DBLink | Rows returned: 1
SPE01503428 1.0000

active | Cluster 1 | Additional Members: 50 | Rows returned: 132 3 Next >> 
SPE01503428 0
SPE01503692 0
LAT007G07 0
Prest1291 0
LAT007H07 0
LAT007E08 0

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