Compound Detail
CHEMBL565484
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CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL565484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMYRDNIPXHYLPR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.84
ALogP
7
HBA
1
HBD
100.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 6.61 | 6.61 | 247.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 247.0 | nM | 6.61 | Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat brain cortex by... | 19954866 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat brain cortex by ... | 19954866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954866 | 10.1016/j.ejmech.2009.11.023 | 5-hydroxytryptamine receptor 1A | 1 |
| 19954866 | 10.1016/j.ejmech.2009.11.023 | 5-hydroxytryptamine receptor 2C | 1 |
| 19954866 | 10.1016/j.ejmech.2009.11.023 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine