Compound Detail
CHEMBL444407
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COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL444407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLAYTQSXXHBEQX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
5.97
ALogP
8
HBA
1
HBD
87.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 5.74 | 5.74 | 1814.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of OX1 receptor | 19199652 |
| Orexin receptor type 2 | IC50 | = | 1814.0 | nM | 5.74 | Inhibition of OX2 receptor | 19199652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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