Compound Detail
CHEMBL2413521
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[3H]c1cccc([3H])c1-c1nnc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccccc2F)o1
Basic Information
| ChEMBL ID | CHEMBL2413521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYBZWVLPALMACV-JQGZANCBSA-N |
| Parent Compound | CHEMBL2110363 |
| Active Moiety | CHEMBL2110363 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
5.15
ALogP
6
HBA
0
HBD
72.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 6.89 | 6.89 | 129.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 1.1 | nM | 8.96 | Binding affinity to orexin receptor 1 (unknown origin) | 23891187 |
| Orexin receptor type 2 | Ki | = | 129.0 | nM | 6.89 | 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