Compound Detail
CHEMBL1088000
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O=C1CCc2ccc(CC3CC4CCC(C3)N4C[C@@H]3COc4c(ccc5c4CC(=O)N5)O3)cc2N1
Basic Information
| ChEMBL ID | CHEMBL1088000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZVJBZTUTCHLSB-ZOZMAKRUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.69
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.26 | nM | 9.59 | Displacement of [3H]citalopram form human SRET by liquid scintillation counting | 20347298 |
| Adrenergic receptor alpha-1 | Ki | = | 8.0 | nM | 8.1 | Binding affinity to human alpha1 adrenergic receptor by radioligand displacement... | 20347298 |
| D(2) dopamine receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintill... | 20347298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20347298 | 10.1016/j.bmcl.2010.02.105 | D(2) dopamine receptor | 2 |
| 20347298 | 10.1016/j.bmcl.2010.02.105 | Sodium-dependent serotonin transporter | 1 |
| 20347298 | 10.1016/j.bmcl.2010.02.105 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine