Compound Detail
CHEMBL5618671
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Basic Information
| ChEMBL ID | CHEMBL5618671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHSULABMWQXHMG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.02
ALogP
7
HBA
0
HBD
72.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1040.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 17.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 520.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 0.287 | ug.mL-1 | Canis lupus familiaris |
| F | 10.0 | % | Canis lupus familiaris |
| Fu | 0.009 | - | Homo sapiens |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| Tmax | 3.55 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay | 39236468 |
| Orexin receptor type 2 | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay | 39236468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39236468 | 10.1016/j.bmc.2024.117892 | ADMET | 14 |
| 39236468 | 10.1016/j.bmc.2024.117892 | Canis familiaris | 12 |
| 39236468 | 10.1016/j.bmc.2024.117892 | Orexin receptor type 2 | 2 |
| 39236468 | 10.1016/j.bmc.2024.117892 | Orexin/Hypocretin receptor type 1 | 1 |
| 39236468 | 10.1016/j.bmc.2024.117892 | No relevant target | 1 |
| 39236468 | 10.1016/j.bmc.2024.117892 | Unchecked | 1 |
| 39236468 | 10.1016/j.bmc.2024.117892 | Cytochrome P450 3A4 | 1 |
| 39236468 | 10.1016/j.bmc.2024.117892 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39236468 | 10.1016/j.bmc.2024.117892 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine