Compound Detail
CHEMBL495289
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Basic Information
| ChEMBL ID | CHEMBL495289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQBVUOHGBBXQLG-XMMPIXPASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.01
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.43 | 7.43 | 37.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.85 | 6.85 | 141.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.65 | 6.65 | 223.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 37.15 | nM | 7.43 | Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in huma... | 18817363 |
| Alpha-1D adrenergic receptor | Ki | = | 125.89 | nM | 6.9 | Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in... | 18817363 |
| Alpha-1B adrenergic receptor | Ki | = | 141.25 | nM | 6.85 | Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed i... | 18817363 |
| Alpha-1A adrenergic receptor | Ki | = | 223.87 | nM | 6.65 | Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in... | 18817363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817363 | 10.1021/jm800461k | PC-3 | 3 |
| 18817363 | 10.1021/jm800461k | Alpha-1A adrenergic receptor | 2 |
| 18817363 | 10.1021/jm800461k | Alpha-1B adrenergic receptor | 2 |
| 18817363 | 10.1021/jm800461k | Alpha-1D adrenergic receptor | 2 |
| 18817363 | 10.1021/jm800461k | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine