Compound Detail
CHEMBL136121
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COc1ccccc1N(C(=O)C1CCCCC1)C1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL136121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVSXSXJRMCKCGE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
6.08
ALogP
5
HBA
0
HBD
66.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 500.0 | nM | 6.3 | In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT i... | 10669570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669570 | 10.1021/jm991088y | 5-hydroxytryptamine receptor 1A | 1 |
| 10669570 | 10.1021/jm991088y | Unchecked | 1 |
| 10669570 | 10.1021/jm991088y | Cavia porcellus | 1 |
| 10669570 | 10.1021/jm991088y | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine