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Compound Detail

CHEMBL95889

BETAINE
💊 Approved Drug
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💊 Approved Drug
C[N+](C)(C)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95889
Name BETAINE
Phase Approved
Structure Type MOL
InChI Key KWIUHFFTVRNATP-UHFFFAOYSA-O
Therapeutic ✓ Yes

Known Names

Abromine Amversio Betaine Betaine anhydrous Betaine, anhydrous Cystadane FEMA NO. 4223 NSC-166511
0
Targets
1
Activities
1
Assay Types
1
PK Parameters
20
Publications
8
Known Names
10
Indications
1
Mechanisms

Molecular Properties

118.2
MW (Da)
-0.22
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1996
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product

Extended Properties

Molecular Formula C5H12NO2+
MW 118.16
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness 0.88

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Betaine-homocysteine S-methyltransferase substrate SUBSTRATE Betaine-homocysteine S-methyltransferase ✓ ✓

Indications

Depressive Disorder Homocystinuria Xerostomia Hepatitis C Hyperoxaluria, Primary Non-alcoholic Fatty Liver Disease Obesity Syringomyelia Infertility, Male Hepatitis C, Chronic

ATC Classification

A16AA06
betaine
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS

Activity Summary

Ki 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
Cmax 599000.0 nM Homo sapiens

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
21524914 10.1016/j.bmc.2011.04.003 Unchecked 7
9990455 10.1016/s0960-894x(98)00679-9 Sinorhizobium meliloti 4
9990455 10.1016/s0960-894x(98)00679-9 Unchecked 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
20014752 10.1021/tx900326k Hepatotoxicity 3
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
24799086 10.1002/hep.27206 Homo sapiens 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
21965623 10.1124/dmd.111.040758 Bile salt export pump 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
21955456 10.1016/j.bmc.2011.08.058 Proton-coupled amino acid transporter 1 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2

Data from ChEMBL 36 via Core Engine