Compound Detail
CHEMBL320397
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Basic Information
| ChEMBL ID | CHEMBL320397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPLHOPJAFJJLPX-HNNXBMFYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
2.77
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.21 | 6.205 | 616.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 25.0 | nM | 7.6 | In vitro binding affinity at human Alpha-1D adrenergic receptor. | 12825930 |
| D(2) dopamine receptor | Ki | = | 113.0 | nM | 6.95 | Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) express... | 23332346 |
| D(1A) dopamine receptor | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse... | 23332346 |
| Alpha-1B adrenergic receptor | Ki | = | 360.0 | nM | 6.44 | In vitro binding affinity at human Alpha-1B adrenergic receptor. | 12825930 |
| Alpha-1A adrenergic receptor | Ki | = | 616.0 | nM | 6.21 | In vitro binding affinity at human Alpha-1A adrenergic receptor. | 12825930 |
| Alpha-1A adrenergic receptor | Ki | = | 630.0 | nM | 6.2 | Binding constant measured against Alpha-1A adrenergic receptor in human prostate... | 15664832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23332346 | 10.1016/j.bmc.2012.12.016 | 5-hydroxytryptamine receptor 2A | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | 5-hydroxytryptamine receptor 1A | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | D(1A) dopamine receptor | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | D(2) dopamine receptor | 2 |
| 12825930 | 10.1021/jm0307741 | Alpha-1A adrenergic receptor | 1 |
| 12825930 | 10.1021/jm0307741 | Alpha-1B adrenergic receptor | 1 |
| 12825930 | 10.1021/jm0307741 | Alpha-1D adrenergic receptor | 1 |
| 12825930 | 10.1021/jm0307741 | Adrenergic receptor alpha-1 | 1 |
| 15664832 | 10.1016/j.bmcl.2004.11.032 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine