Compound Detail
CHEMBL455136
ALMOREXANT 🧪 Phase III
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🧪 Phase III
CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL455136 |
| Name | ALMOREXANT |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | DKMACHNQISHMDN-RPLLCQBOSA-N |
2
Targets
11
Activities
2
Assay Types
12
PK Parameters
20
Publications
2
Known Names
1
Indications
1
Mechanisms
Molecular Properties
512.6
MW (Da)
5.74
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Orexin receptor antagonist | ANTAGONIST | Orexin receptor | ✓ | ✓ |
Indications
Sleep Initiation and Maintenance Disorders
Activity Summary
IC50 8 meas. best 8.1
Ki 3 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.33 | 8.215 | 4.7 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 8.1 | 7.3475 | 8.0 | 4 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.89 | 7.6475 | 13.0 | 4 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.0 | L/hr | Homo sapiens |
| F | 11.4 | % | Homo sapiens |
| F | 8.0 | % | Rattus norvegicus |
| F | 18.0 | % | Canis lupus familiaris |
| F | 11.0 | % | Homo sapiens |
| T1/2 | 17.8 | hr | Homo sapiens |
| T1/2 | 8.0 | hr | Rattus norvegicus |
| T1/2 | 13.1 | hr | Homo sapiens |
| Tmax | 0.8 | hr | Homo sapiens |
| Tmax | 3.0 | hr | Homo sapiens |
| Tmax | 0.7 | hr | Homo sapiens |
| Vd | 683.0 | l | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine