Compound Detail
CHEMBL454924
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COc1cc2c(cc1OC)C(CCc1ccc(F)c(F)c1)N(C(C(=O)NCC1CC1)c1ccccc1)CC2
Basic Information
| ChEMBL ID | CHEMBL454924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGTLLLVBSOYCAX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
5.78
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.26 | 6.26 | 552.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of OX2 receptor | 19199652 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 552.0 | nM | 6.26 | Inhibition of OX1 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