Compound Detail
CHEMBL3597956
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C[C@@H]1CC[C@@H](c2nc(C(C)(C)O)c(C3CC3)o2)CN1C(=O)c1ccccc1-n1nccn1
Basic Information
| ChEMBL ID | CHEMBL3597956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJUJCSCLIFGWIQ-NVXWUHKLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.77
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at orexin-2 receptor (unknown origin) | 26045032 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at orexin-1 receptor (unknown origin) | 26045032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26045032 | 10.1016/j.bmcl.2015.05.012 | Orexin receptor type 2 | 1 |
| 26045032 | 10.1016/j.bmcl.2015.05.012 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine