Compound Detail
CHEMBL390037
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O=C(CC1CC2CCC1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL390037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHIDRVCCMYQHQX-HFHBMHTISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.1
MW (Da)
3.31
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.11 | 6.11 | 776.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 4.2 | nM | 8.38 | Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex | 17321139 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippoca... | 17321139 |
| D(2) dopamine receptor | Ki | = | 776.0 | nM | 6.11 | Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal memb... | 17321139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine