Compound Detail
CHEMBL221753
BENZETHONIUM CHLORIDE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL221753 |
| Name | BENZETHONIUM CHLORIDE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | UREZNYTWGJKWBI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1182210 |
| Active Moiety | CHEMBL1182210 |
30
Targets
68
Activities
3
Assay Types
0
PK Parameters
20
Publications
9
Known Names
Molecular Properties
412.6
MW (Da)
6.07
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
ATC Classification
D08AJ08
benzethonium chloride
Level 1: DERMATOLOGICALS
Level 2: ANTISEPTICS AND DISINFECTANTS
D08AJ58
benzethonium chloride, combinations
Level 1: DERMATOLOGICALS
Level 2: ANTISEPTICS AND DISINFECTANTS
Activity Summary
IC50 46 meas. best 6.96
Ki 20 meas. best 7.44
EC50 2 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.16 | 6.5125 | 70.0 | 4 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 7.05 | 7.05 | 88.9 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 7.02 | 7.02 | 96.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.96 | 6.96 | 108.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.94 | 5.0671 | 114.0 | 17 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.69 | 6.69 | 204.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | IC50 | 6.59 | 6.59 | 257.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.54 | 6.54 | 285.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.53 | 6.53 | 294.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 6.42 | 6.42 | 383.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 6.38 | 6.38 | 412.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.27 | 6.27 | 538.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 6.24 | 6.24 | 574.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 6.19 | 6.19 | 643.0 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 6.19 | 6.19 | 642.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 6.12 | 6.12 | 768.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.04 | 6.04 | 907.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 5.99 | 5.99 | 1027.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.96 | 5.96 | 1085.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.93 | 5.93 | 1163.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.89 | 5.89 | 1295.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.87 | 5.87 | 1365.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.78 | 5.7 | 1680.0 | 2 |
| Substance-K receptor CHEMBL2327 | IC50 | 5.72 | 5.72 | 1925.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 5.71 | 5.71 | 1961.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.68 | 5.68 | 2084.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.65 | 5.65 | 2246.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.61 | 5.61 | 2438.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 5.51 | 5.51 | 3102.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| KiSS-1 receptor CHEMBL5413 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Candida albicans CHEMBL366 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 4.63 | 4.63 | 23500.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.62 | 4.6 | 24000.0 | 2 |
| HUVEC CHEMBL613979 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine