Compound Detail
CHEMBL787
MONTELUKAST 💊 Approved Drug
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💊 Approved Drug
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
Basic Information
| ChEMBL ID | CHEMBL787 |
| Name | MONTELUKAST |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | UCHDWCPVSPXUMX-TZIWLTJVSA-N |
| Therapeutic | ✓ Yes |
24
Targets
50
Activities
4
Assay Types
20
PK Parameters
20
Publications
3
Known Names
20
Indications
Molecular Properties
586.2
MW (Da)
8.95
ALogP
4
HBA
2
HBD
70.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1998 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Asthma Asthma, Exercise-Induced Lung Diseases, Obstructive Rhinitis, Allergic Rhinitis, Allergic, Seasonal Rhinitis, Allergic, Seasonal Acne Vulgaris Arthritis, Rheumatoid Diabetic Nephropathies Eosinophilic Esophagitis Multiple Myeloma Pain Respiratory Sounds Rhinitis, Allergic, Perennial Severe Acute Respiratory Syndrome Severe Acute Respiratory Syndrome Sleep Apnea, Obstructive Alzheimer Disease Anemia, Sickle Cell Carcinoma, Non-Small-Cell Lung
ATC Classification
R03DC03
montelukast
Level 1: RESPIRATORY SYSTEM
Level 2: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DC53
montelukast, combinations
Level 1: RESPIRATORY SYSTEM
Level 2: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
Drug Warnings
Black Box Warning
General Warning
Black Box Warning
neurotoxicity
Activity Summary
IC50 29 meas. best 9.37
Ki 17 meas. best 9.3
Kd 3 meas. best 9.3
EC50 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor CHEMBL2094254 | IC50 | 9.37 | 9.28 | 0.4 | 2 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 9.3 | 8.9225 | 0.5 | 4 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 9.3 | 8.99 | 0.5 | 2 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 9.3 | 9.3 | 0.5 | 2 |
| Cavia porcellus CHEMBL369 | Kd | 9.3 | 9.3 | 0.5 | 2 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | Ki | 8.94 | 8.94 | 1.1 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.89 | 6.2633 | 130.0 | 3 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.61 | 6.61 | 245.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 6.36 | 6.36 | 434.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.12 | 6.12 | 767.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.07 | 6.07 | 856.0 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 5.89 | 5.89 | 1274.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.85 | 5.85 | 1404.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.83 | 5.83 | 1470.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 5.82 | 5.82 | 1525.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.77 | 5.77 | 1690.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.71 | 5.71 | 1938.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.68 | 5.68 | 2067.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.62 | 5.62 | 2398.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.58 | 5.58 | 2631.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.58 | 5.58 | 2601.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.57 | 5.57 | 2667.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.57 | 5.57 | 2689.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.5 | 5.5 | 3197.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.46 | 5.46 | 3488.0 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 5.42 | 5.42 | 3822.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 5.41 | 5.41 | 3919.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.4 | 5.4 | 3981.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 5.33 | 5.33 | 4702.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.32 | 5.32 | 4795.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 5.28 | 5.28 | 5279.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 5.2 | 5.2 | 6256.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 5.18 | 5.18 | 6626.0 | 1 |
| Uracil nucleotide/cysteinyl leukotriene receptor CHEMBL1075162 | Ki | 5.18 | 5.18 | 6540.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 5.11 | 5.11 | 7747.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.09 | 5.09 | 8045.0 | 1 |
| J774.A1 CHEMBL614040 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.27 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.68 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.68 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.68 | mL.min-1.kg-1 | Homo sapiens |
| CL | 14.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 30.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 43.65 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 1.3 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.57 | mL.min-1.kg-1 | Homo sapiens |
| F | 42.0 | % | Saimiri |
| F | 73.0 | % | Homo sapiens |
| F | 63.0 | % | Rattus norvegicus |
| Fu | 0.002 | - | Homo sapiens |
| Fu | 0.002 | - | Homo sapiens |
| Fu | 4e-05 | - | Macaca fascicularis |
| Fu | 4e-05 | - | Homo sapiens |
| MRT | 3.8 | hr | Homo sapiens |
| T1/2 | 4.0 | hr | - |
| T1/2 | 5.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine