Compound Detail
CHEMBL3099893
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Basic Information
| ChEMBL ID | CHEMBL3099893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQNOMGKXEKEYIB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
5.37
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.33 | 6.33 | 462.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 66.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scin... | 24215892 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 462.0 | nM | 6.33 | Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scin... | 24215892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24215892 | 10.1016/j.bmcl.2013.10.045 | Rattus norvegicus | 2 |
| 24215892 | 10.1016/j.bmcl.2013.10.045 | Unchecked | 1 |
| 24215892 | 10.1016/j.bmcl.2013.10.045 | Orexin/Hypocretin receptor type 1 | 1 |
| 24215892 | 10.1016/j.bmcl.2013.10.045 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine