Compound Detail
CHEMBL3741125
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Basic Information
| ChEMBL ID | CHEMBL3741125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXZSRZJAVCBXPN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
13
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.4
MW (Da)
3.85
ALogP
6
HBA
0
HBD
89.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.9 | 7.9 | 12.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 558.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6957.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 29.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 0.4667 | hr | Rattus norvegicus |
| T1/2 | 0.05 | hr | Homo sapiens |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 10.6 | hr | Canis lupus familiaris |
| T1/2 | 0.07167 | hr | Homo sapiens |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 5.012 | nM | 8.3 | Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells ... | - |
| Orexin/Hypocretin receptor type 1 | Ki | = | 12.59 | nM | 7.9 | Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00027K | Rattus norvegicus | 6 |
| - | 10.1039/C5MD00027K | Canis familiaris | 6 |
| - | 10.1039/C5MD00027K | Orexin/Hypocretin receptor type 1 | 2 |
| - | 10.1039/C5MD00027K | Orexin receptor type 2 | 2 |
| - | 10.1039/C5MD00027K | ADMET | 2 |
| - | 10.1039/C5MD00027K | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine