Compound Detail
CHEMBL343551
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COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1)CC2
Basic Information
| ChEMBL ID | CHEMBL343551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDLDKTIFZITSKM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.4
MW (Da)
4.94
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 36.0 | nM | 7.44 | Inhibitory concentration against human orexin-2 receptor (hOX2R) | 14643355 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 5300.0 | nM | 5.28 | Inhibitory concentration against human orexin-1 receptor (hOX1R) | 14643355 |
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 |
Data from ChEMBL 36 via Core Engine