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Compound Detail

CHEMBL965

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

Basic Information

ChEMBL ID CHEMBL965
Name CARBAMOYLCHOLINE
Phase Approved
Structure Type MOL
InChI Key VPJXQGSRWJZDOB-UHFFFAOYSA-O
Therapeutic ✓ Yes

Known Names

Carbamoylcholine
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

147.2
MW (Da)
-0.21
ALogP
2
HBA
1
HBD
52.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1972
Availability Prescription
Chirality Achiral

Routes of Administration

Parenteral

Flags

Natural Product

Extended Properties

Molecular Formula C6H15N2O2+
MW 147.20
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.00

Activity Summary

EC50 6 meas. best 6.81
Ki 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 8.3 8.3 5.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 6.81 5.8767 154.9 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.2 5.5767 631.0 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.12 6.12 750.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 5.0 nM 8.3 Binding affinity to muscarinic M1/M5 receptor (unknown origin) 24128660
Muscarinic acetylcholine receptor M4 EC50 = 154.88 nM 6.81 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 630.96 nM 6.2 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 750.0 nM 6.12 Binding affinity to alpha4beta2 nAChR (unknown origin) 24128660
Muscarinic acetylcholine receptor M1 EC50 = 1584.89 nM 5.8 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 2290.87 nM 5.64 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based b... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 6606.93 nM 5.18 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 18620.87 nM 4.73 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based b... 25275964
Neuronal acetylcholine receptor subunit alpha-7 Ki = 66000.0 nM 4.18 Binding affinity to alpha7 nAChR (unknown origin) 24128660

Literature References

PubMed DOI Target Context # Activities
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 3
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M4 3
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine