Compound Detail
CHEMBL3545367
LEMBOREXANT 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL3545367 |
| Name | LEMBOREXANT |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | MUGXRYIUWFITCP-PGRDOPGGSA-N |
| Therapeutic | ✓ Yes |
3
Targets
7
Activities
2
Assay Types
13
PK Parameters
20
Publications
4
Known Names
9
Indications
2
Mechanisms
Molecular Properties
410.4
MW (Da)
3.74
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2020 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Orexin receptor 1 antagonist | ANTAGONIST | Orexin/Hypocretin receptor type 1 | ✓ | ✓ |
| Orexin receptor 2 antagonist | ANTAGONIST | Orexin receptor type 2 | ✓ | ✓ |
Indications
Sleep Initiation and Maintenance Disorders Alcoholism Epilepsy Sleep Wake Disorders Alzheimer Disease Sleep Disorders, Circadian Rhythm Kidney Diseases Liver Diseases Sleep Apnea, Obstructive
ATC Classification
N05CJ02
lemborexant
Level 1: NERVOUS SYSTEM
Level 2: PSYCHOLEPTICS
Activity Summary
Ki 6 meas. best 9.36
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.36 | 9.06 | 0.4 | 3 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.6 | 8.3533 | 2.5 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1030.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1910.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4130.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1189.03 | nM | Mus musculus |
| Cmax | 2341.5 | nM | Mus musculus |
| F | 18.5 | % | Mus musculus |
| F | 13.4 | % | Mus musculus |
| T1/2 | 2.16 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| T1/2 | 1.94 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.44 | nM | 9.36 | Binding affinity to human OX2R expressed in HEK-293 cells assessed as inhibition... | 25953512 |
| Orexin receptor type 2 | Ki | = | 0.5012 | nM | 9.3 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
| Orexin receptor type 2 | Ki | = | 3.0 | nM | 8.52 | Binding affinity to human OX2R by radioligand displacement binding assay | 25953512 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 5.7 | nM | 8.24 | Binding affinity to human OX1R expressed in HEK-293 cells assessed as inhibition... | 25953512 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 6.0 | nM | 8.22 | Binding affinity to human OX1R by radioligand displacement binding assay | 25953512 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of human ERG | 25953512 |
Literature References
Data from ChEMBL 36 via Core Engine