Compound Detail
CHEMBL3597955
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Basic Information
| ChEMBL ID | CHEMBL3597955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJRQWWJMRUBYIP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
5.19
ALogP
4
HBA
0
HBD
42.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 4.0 | nM | 8.4 | Antagonist activity at orexin-2 receptor (unknown origin) | 26045032 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 8.0 | nM | 8.1 | Antagonist activity at orexin-1 receptor (unknown origin) | 26045032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26045032 | 10.1016/j.bmcl.2015.05.012 | Orexin receptor type 2 | 1 |
| 26045032 | 10.1016/j.bmcl.2015.05.012 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine