Compound Detail
CHEMBL208905
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COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL208905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJZONTFPLHEGKF-KAQSQBPVSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
3.06
ALogP
6
HBA
1
HBD
82.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.4 | 8.4 | 4.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.76 | 6.76 | 173.0 | 2 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.75 | 5.75 | 1775.0 | 1 |
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 | Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippoca... | 17321139 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 4.0 | nM | 8.4 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane | 18603331 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 15.0 | nM | 7.82 | Affinity for 5HT1A receptor | 16677812 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 173.0 | nM | 6.76 | Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex | 17321139 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 173.0 | nM | 6.76 | Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane | 18603331 |
| D(2) dopamine receptor | Ki | = | 1775.0 | nM | 5.75 | Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal memb... | 17321139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16677812 | 10.1016/j.bmcl.2006.04.035 | 5-hydroxytryptamine receptor 1A | 1 |
| 17321139 | 10.1016/j.bmc.2007.02.018 | 5-hydroxytryptamine receptor 1A | 1 |
| 17321139 | 10.1016/j.bmc.2007.02.018 | 5-hydroxytryptamine receptor 2A | 1 |
| 17321139 | 10.1016/j.bmc.2007.02.018 | D(2) dopamine receptor | 1 |
| 17321139 | 10.1016/j.bmc.2007.02.018 | Mus musculus | 1 |
| 18603331 | 10.1016/j.ejmech.2008.05.021 | 5-hydroxytryptamine receptor 1A | 1 |
| 18603331 | 10.1016/j.ejmech.2008.05.021 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine