Compound Detail
CHEMBL522758
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Basic Information
| ChEMBL ID | CHEMBL522758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZFKSWSBVCFBCG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
4.22
ALogP
3
HBA
2
HBD
57.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.06
Kd 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 6.3 | 6.3 | 503.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Kd | = | 4.467 | nM | 8.35 | Binding affinity to OX1 receptor | 19199652 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 8.7 | nM | 8.06 | Binding affinity to orexin receptor 1 (unknown origin) | 23891187 |
| Orexin receptor type 2 | Ki | = | 503.0 | nM | 6.3 | Binding affinity to orexin receptor 2 (unknown origin) | 23891187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19199652 | 10.1021/jm801296d | Orexin/Hypocretin receptor type 1 | 1 |
| 19199652 | 10.1021/jm801296d | Unchecked | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin receptor type 2 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine