Compound Detail
CHEMBL3305985
ALCURONIUM 🧪 Phase II
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🧪 Phase II
C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
Basic Information
| ChEMBL ID | CHEMBL3305985 |
| Name | ALCURONIUM |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | MUQUYTSLDVKIOF-CHJKCJHBSA-N |
| Therapeutic | ✓ Yes |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names
1
Mechanisms
Molecular Properties
666.9
MW (Da)
5.48
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 positive allosteric modulator | POSITIVE ALLOSTERIC MODULATOR | Muscarinic acetylcholine receptor M2 | ✓ | ✓ |
ATC Classification
M03AA01
alcuronium
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: MUSCLE RELAXANTS
Activity Summary
EC50 1 meas. best 8.7
Ki 1 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.63 | 6.63 | 234.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 2.0 | nM | 8.7 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Unchecked | Ki | = | 234.0 | nM | 6.63 | Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after... | 25192059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37468498 | 10.1038/s41467-023-40064-9 | Nuclear receptor subfamily 1 group I member 2 | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M2 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2B | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Androgen receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Progesterone receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 1A | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-2A adrenergic receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2A | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Cannabinoid receptor 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Kappa-type opioid receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Equilibrative nucleoside transporter 1 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Adenosine receptor A3 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Adenosine receptor A1 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2C | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent dopamine transporter | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Beta-1 adrenergic receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Glutamate receptor ionotropic, NMDA 1 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine