Compound Detail
CHEMBL424871
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COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL424871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDXRQLKUIDYFID-LYUBNGADSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
2.67
ALogP
6
HBA
1
HBD
82.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.4 | 8.085 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 4.0 | nM | 8.4 | Affinity for 5HT1A receptor | 16677812 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 17.0 | nM | 7.77 | Affinity for 5HT1A receptor | 16677812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16677812 | 10.1016/j.bmcl.2006.04.035 | 5-hydroxytryptamine receptor 1A | 2 |
Data from ChEMBL 36 via Core Engine