Compound Detail
CHEMBL493427
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COc1ccc2c(c1)C(NC(=O)CN1CCc3cc(OC)c(OC)cc3C1Cc1ccc(OC)c(OC)c1)CC2
Basic Information
| ChEMBL ID | CHEMBL493427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWMZPZFSAXVGMK-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
4.68
ALogP
7
HBA
1
HBD
78.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.0 | 7.0 | 101.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of OX1 receptor | 19199652 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at OX1R (unknown origin) | 26317591 |
| Orexin receptor type 2 | IC50 | = | 101.0 | nM | 7.0 | Inhibition of OX2 receptor | 19199652 |
| Orexin receptor type 2 | IC50 | = | 101.0 | nM | 7.0 | Antagonist activity at OX2R (unknown origin) | 26317591 |
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 |
| 26317591 | 10.1021/acs.jmedchem.5b00832 | Orexin receptor type 2 | 1 |
| 26317591 | 10.1021/acs.jmedchem.5b00832 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine