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Compound Detail

CHEMBL1134

DECAMETHONIUM BROMIDE
💊 Approved Drug
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💊 Approved Drug
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1134
Name DECAMETHONIUM BROMIDE
Phase Approved
Structure Type MOL
InChI Key HLXQFVXURMXRPU-UHFFFAOYSA-L
Therapeutic ✓ Yes
Parent Compound CHEMBL1190
Active Moiety CHEMBL1190

Known Names

Bromure de decamethonium Bromuro de decametonio Decamethonium bromide Decamethonium diiodide NSC-23004 Syncurine
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
17
Publications
6
Known Names
1
Mechanisms

Molecular Properties

258.5
MW (Da)
3.52
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Discontinued
Chirality Achiral

Routes of Administration

Parenteral
USAN Stem -ium; -onium

Extended Properties

Molecular Formula C16H38Br2N2
MW 418.30
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.44

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Muscle-type nicotinic acetylcholine receptor partial agonist PARTIAL AGONIST Muscle-type nicotinic acetylcholine receptor ✓ ✓

Activity Summary

IC50 11 meas. best 6.4
Ki 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.4 5.768 398.1 10
Acetylcholinesterase
CHEMBL220
 IC50 6.0 6.0 1000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.24 5.24 5730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 398.11 nM 6.4 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 911.0 nM 6.04 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 20382538
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Acetylcholinesterase IC50 = 1000.0 nM 6.0 Inhibition of acetylcholine esterase (unknown origin) 24811300
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1700.0 nM 5.77 Inhibitory activity against Plasmodium falciparum 9357523
Plasmodium falciparum IC50 = 1700.0 nM 5.77 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 20382538
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5730.0 nM 5.24 Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated... 12372503
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
16420066 10.1021/jm0508843 RBCs 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20382538 10.1016/j.bmc.2010.03.067 Plasmodium falciparum 2
20382538 10.1016/j.bmc.2010.03.067 ADMET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
24811300 10.1016/j.bmc.2014.04.019 Acetylcholinesterase 1
20020916 10.1080/15376510701857262 Phospholipidosis 1
17417631 10.1038/nchembio873 Unchecked 1
12372503 10.1016/s0960-894x(02)00687-x Neuronal acetylcholine receptor; alpha4/beta2 1
16420066 10.1021/jm0508843 Phospholipase B 1
16420066 10.1021/jm0508843 Candida albicans 1
16420066 10.1021/jm0508843 Cryptococcus neoformans 1
9357523 10.1021/jm9701886 Plasmodium falciparum 1
12372503 10.1016/s0960-894x(02)00687-x Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine