Compound Detail
CHEMBL2413518
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CCn1nc(C)cc1C(=O)NCC[C@H](Cc1ccccc1)N(C)C(=O)c1cc(C)ccc1-n1nccn1
Basic Information
| ChEMBL ID | CHEMBL2413518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVRDTLXWYSZVKS-HSZRJFAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
3.60
ALogP
7
HBA
1
HBD
97.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Kd | 8.15 | 8.15 | 7.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Kd | 5.51 | 5.51 | 3052.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Kd | = | 7.0 | nM | 8.15 | Binding affinity to orexin receptor 2 (unknown origin) | 23891187 |
| Orexin/Hypocretin receptor type 1 | Kd | = | 3052.0 | nM | 5.51 | Binding affinity to orexin receptor 1 (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