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Compound Detail

CHEMBL920

CHOLINE
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C[N+](C)(C)CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL920
Name CHOLINE
Phase Preclinical
Structure Type MOL
InChI Key OEYIOHPDSNJKLS-UHFFFAOYSA-N
10
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

104.2
MW (Da)
-0.32
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C5H14NO+
MW 104.17
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness 1.44

Activity Summary

Ki 10 meas. best 4.75
IC50 9 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity choline transporter 1
CHEMBL3013
 IC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 5.33 5.33 4700.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 4.75 4.75 18000.0 1
Unchecked
CHEMBL612545
 Ki 4.68 4.4867 21000.0 3
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 4.47 4.47 34000.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 4.43 4.43 37000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 4.43 4.43 37000.0 1
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 4.38 4.38 42000.0 1
Sodium- and chloride-dependent creatine transporter 1
CHEMBL3814
 Ki 4.38 4.38 42000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.32 4.32 48000.0 1
Solute carrier family 22 member 1
CHEMBL2073664
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity choline transporter 1 IC50 = 1600.0 nM 5.8 In vitro ability to inhibit the transport of [3H]choline in to high affinity cho... 3950917
Unchecked IC50 = 4700.0 nM 5.33 Displacement of [3H]-choline from choline transporter in human PC-3 cells preinc... 33271015
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 18000.0 nM 4.75 Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expre... 15050613
Unchecked Ki = 21000.0 nM 4.68 Binding affinity towards rat alpha2-beta4 nACh receptor expressed in HEK293 cell... 15050613
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 34000.0 nM 4.47 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expre... 15050613
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 37000.0 nM 4.43 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expre... 15050613
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 37000.0 nM 4.43 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expre... 15050613
Unchecked Ki = 41000.0 nM 4.39 Binding affinity to blood-brain barrier choline transporter in rat brain assesse... 18793853
Unchecked Ki = 41000.0 nM 4.39 Binding affinity to blood-brain barrier choline transporter in rat brain assesse... 20462759
Neuronal acetylcholine receptor Ki = 42000.0 nM 4.38 Binding affinity towards rat forebrain nicotinic acetylcholine receptor using [3... 15050613
Sodium- and chloride-dependent creatine transporter 1 Ki = 42000.0 nM 4.38 Inhibition of [3H]-choline brain uptake was determined by in situ brain perfusio... 15149650
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 48000.0 nM 4.32 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expre... 15050613
Solute carrier family 22 member 1 IC50 = 55000.0 nM 4.26 TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes 12176030

Literature References

PubMed DOI Target Context # Activities
15050613 10.1016/j.bmcl.2003.09.105 Unchecked 5
11553644 10.1074/jbc.m108472200 Solute carrier family 22 member 2 3
10454528 - Organic cation/carnitine transporter 2 3
6737417 10.1021/jm00372a009 Choline O-acetyltransferase 3
8955087 10.1074/jbc.271.51.32599 Solute carrier family 22 member 1 2
11502595 10.1152/ajprenal.2001.281.3.f454 Solute carrier family 22 member 2 2
9260930 10.1089/dna.1997.16.871 Solute carrier family 22 member 2 2
16033252 10.1021/jm040219e Neuronal acetylcholine receptor subunit alpha-7 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
12954069 10.1021/jm030829z Pseudomonas aeruginosa 2
12954069 10.1021/jm030829z Escherichia coli 2
12954069 10.1021/jm030829z Staphylococcus aureus 2
12954069 10.1021/jm030829z Enterococcus faecalis 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
31271958 10.1016/j.ejmech.2019.06.049 Neuronal acetylcholine receptor subunit alpha-7 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
3950917 10.1021/jm00153a012 High affinity choline transporter 1 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha4/beta4 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine