Compound Detail
CHEMBL44496
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COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL44496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPZXFJLEWNDGNJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.41
ALogP
6
HBA
1
HBD
101.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 47.0 | nM | 7.33 | Inhibition of binding of [125I]HEAT to cloned human alpha-1A adrenergic receptor... | 10937709 |
| Alpha-1B adrenergic receptor | Ki | = | 1700.0 | nM | 5.77 | Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor... | 10937709 |
| Alpha-1D adrenergic receptor | Ki | = | 1700.0 | nM | 5.77 | Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor... | 10937709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937709 | 10.1016/s0960-894x(00)00307-3 | Alpha-1A adrenergic receptor | 1 |
| 10937709 | 10.1016/s0960-894x(00)00307-3 | Alpha-1B adrenergic receptor | 1 |
| 10937709 | 10.1016/s0960-894x(00)00307-3 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine