Compound Detail
CHEMBL5631363
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Basic Information
| ChEMBL ID | CHEMBL5631363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJDXJRFAVKFQKJ-IRXDYDNUSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
4.09
ALogP
7
HBA
2
HBD
84.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.89 | 7.83 | 13.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 5.7 | 5.655 | 2000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 49.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 275.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 376.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 13.0 | nM | 7.89 | Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 17.0 | nM | 7.77 | Antagonist activity at human Ox1R overexpressed in rat Chem-1 cells assessed as ... | 38295907 |
| Orexin receptor type 2 | IC50 | = | 2000.0 | nM | 5.7 | Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... | - |
| Orexin receptor type 2 | IC50 | = | 2460.0 | nM | 5.61 | Antagonist activity at human Ox2R overexpressed in rat Chem-1 cells assessed as ... | 38295907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38295907 | 10.1016/j.bmcl.2024.129629 | ADMET | 5 |
| 38295907 | 10.1016/j.bmcl.2024.129629 | Orexin/Hypocretin receptor type 1 | 1 |
| 38295907 | 10.1016/j.bmcl.2024.129629 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine