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Compound Detail

CHEMBL978

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

Basic Information

ChEMBL ID CHEMBL978
Name METHACHOLINE
Phase Approved
Structure Type MOL
InChI Key NZWOPGCLSHLLPA-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Methacholine Methacholine cation Methacholine ion
6
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

160.2
MW (Da)
0.64
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1986
Availability Prescription
Chirality Racemic

Routes of Administration

Topical

Flags

Black Box Warning Natural Product

Extended Properties

Molecular Formula C8H18NO2+
MW 160.24
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 1.13

Indications

Asthma

ATC Classification

V04CX03
methacholine
Level 1: VARIOUS
Level 2: DIAGNOSTIC AGENTS

Activity Summary

IC50 5 meas. best 6.42
Ki 4 meas. best 7.23
EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.23 7.23 59.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.23 7.23 59.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 EC50 6.92 6.92 120.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.42 5.85 380.0 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 6.42 5.85 380.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 EC50 6.4 6.4 400.0 1
Muscarinic acetylcholine receptor M4
CHEMBL317
 IC50 6.16 6.16 700.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.8 5.8 1600.0 1
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 59.0 nM 7.23 Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine... 9622546
Muscarinic acetylcholine receptor M2 Ki = 59.0 nM 7.23 Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ... 9622546
Muscarinic acetylcholine receptor M3 EC50 = 120.0 nM 6.92 Inhibitory activity against stimulation of [3H]inositol monophosphate accumulati... 9622546
Muscarinic acetylcholine receptor M2 IC50 = 380.0 nM 6.42 Inhibition of binding of 0.1 nM [3H]quinuclidinyl benzilate to Muscarinic acetyl... 9622546
Muscarinic acetylcholine receptor M2 IC50 = 380.0 nM 6.42 Inhibitory activity against [3H]quinuclidinyl Benzilate binding to Muscarinic ac... 9622546
Muscarinic acetylcholine receptor M1 EC50 = 400.0 nM 6.4 Inhibitory activity against stimulation of [3H]inositol monophosphate accumulati... 9622546
Muscarinic acetylcholine receptor M4 IC50 = 700.0 nM 6.16 Inhibitory activity against [3H]-cyclic AMP accumulation in CHO transfected cell... 9622546
Muscarinic acetylcholine receptor M4 Ki = 1600.0 nM 5.8 Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine... 9622546
Muscarinic acetylcholine receptor M4 Ki = 1600.0 nM 5.8 Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ... 9622546
Muscarinic acetylcholine receptor M2 IC50 = 5200.0 nM 5.28 Inhibition of binding of 0.1 nM [3H]quinuclidinyl benzilate to Muscarinic acetyl... 9622546
Muscarinic acetylcholine receptor M2 IC50 = 5200.0 nM 5.28 Inhibitory activity against [3H]quinuclidinyl Benzilate binding to Muscarinic ac... 9622546

Literature References

PubMed DOI Target Context # Activities
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M2 6
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M3 3
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M4 3
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M1 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
671450 10.1021/jm00204a007 ADMET 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 1
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 1
20020916 10.1080/15376510701857262 Phospholipidosis 1
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 1
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 1
16190743 10.1021/jm0503244 Unchecked 1

Data from ChEMBL 36 via Core Engine