Compound Detail
CHEMBL2413365
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1
Basic Information
| ChEMBL ID | CHEMBL2413365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXSFCPCDXHDPHW-FPOVZHCZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
4.44
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 0.5 | nM | 9.3 | Binding affinity to orexin receptor 1 (unknown origin) | 23891187 |
| Orexin receptor type 2 | Ki | = | 2.1 | nM | 8.68 | Binding affinity to orexin receptor 2 (unknown origin) | 23891187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin receptor type 2 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine