Compound Detail
CHEMBL3740099
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Basic Information
| ChEMBL ID | CHEMBL3740099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUQZCEUKWPKXEE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
20
PK Parameters
19
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
3.25
ALogP
7
HBA
0
HBD
101.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.6 | 8.45 | 2.5 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.7 | 7.6 | 19.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1217.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2442.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 66.0 | % | Rattus norvegicus |
| F | 70.0 | % | Canis lupus familiaris |
| MRT | 1.9 | hr | Rattus norvegicus |
| MRT | 4.0 | hr | Canis lupus familiaris |
| T1/2 | 0.3833 | hr | Rattus norvegicus |
| T1/2 | 0.01333 | hr | Homo sapiens |
| T1/2 | 0.07 | hr | Homo sapiens |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 7.1 | hr | Canis lupus familiaris |
| T1/2 | 1.833 | hr | Rattus norvegicus |
| T1/2 | 1.833 | hr | Canis lupus familiaris |
| T1/2 | 4.167 | hr | Macaca fascicularis |
| T1/2 | 4.167 | hr | Homo sapiens |
| T1/2 | 0.1267 | hr | Homo sapiens |
| Tmax | 0.5 | 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 | = | 2.512 | nM | 8.6 | Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells ... | - |
| Orexin receptor type 2 | Ki | = | 5.012 | nM | 8.3 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-... | - |
| Orexin/Hypocretin receptor type 1 | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00027K | Rattus norvegicus | 17 |
| - | 10.1039/C5MD00027K | Canis familiaris | 7 |
| - | 10.1039/C5MD00027K | ADMET | 6 |
| - | 10.1039/C5MD00027K | Orexin receptor type 2 | 4 |
| - | 10.1039/C5MD00027K | Orexin/Hypocretin receptor type 1 | 3 |
| - | 10.1039/C5MD00027K | Molecular identity unknown | 3 |
| - | 10.1039/C5MD00027K | Salmonella typhimurium | 2 |
| - | 10.1039/C5MD00027K | Hepatocyte | 2 |
| 31860301 | 10.1021/acs.jmedchem.9b01787 | Orexin receptor type 2 | 1 |
| 31860301 | 10.1021/acs.jmedchem.9b01787 | Orexin/Hypocretin receptor type 1 | 1 |
| - | 10.1039/C5MD00027K | Plasma | 1 |
| - | 10.1039/C5MD00027K | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C5MD00027K | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C5MD00027K | Cytochrome P450 2D6 | 1 |
| - | 10.1039/C5MD00027K | Cytochrome P450 2C19 | 1 |
| - | 10.1039/C5MD00027K | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C5MD00027K | Cytochrome P450 2C8 | 1 |
| - | 10.1039/C5MD00027K | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C5MD00027K | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine