Compound Detail
CHEMBL138091
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Basic Information
| ChEMBL ID | CHEMBL138091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASKXKLWUDBSGDD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.4
MW (Da)
4.53
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.16 | 7.16 | 70.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 5.23 | 5.23 | 5900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 70.0 | nM | 7.16 | Inhibitory concentration against human orexin-2 receptor (hOX2R) | 14643355 |
| Orexin receptor type 2 | IC50 | = | 70.0 | nM | 7.16 | Antagonist activity at human OX2 receptor | 19199652 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 5900.0 | nM | 5.23 | Inhibitory concentration against human orexin-1 receptor (hOX1R) | 14643355 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 5900.0 | nM | 5.23 | Antagonist activity at human OX1 receptor | 19199652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643355 | 10.1016/j.bmcl.2003.08.038 | Orexin/Hypocretin receptor type 1 | 1 |
| 14643355 | 10.1016/j.bmcl.2003.08.038 | Orexin receptor type 2 | 1 |
| 19199652 | 10.1021/jm801296d | Orexin/Hypocretin receptor type 1 | 1 |
| 19199652 | 10.1021/jm801296d | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine