Compound Detail
CHEMBL439740
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COc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3C2(O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL439740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTGGHNJPPRILSN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
3.07
ALogP
7
HBA
1
HBD
99.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.47 | 9.47 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.34 | nM | 9.47 | In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal... | 9457239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457239 | 10.1021/jm970296s | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine