Compound Detail
CHEMBL347499
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CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL347499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUEGCEMTUPDDGU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
4.52
ALogP
8
HBA
2
HBD
130.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.72 | 8.72 | 1.9 | 2 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.72 | 5.72 | 1920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1.9 | nM | 8.72 | Binding affinity was determined for the alpha-1A adrenergic receptor | 9857099 |
| Alpha-1A adrenergic receptor | Ki | = | 1.905 | nM | 8.72 | Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor | - |
| Alpha-1B adrenergic receptor | Ki | = | 1180.0 | nM | 5.93 | Binding affinity was determined for the alpha-1B adrenergic receptor | 9857099 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1920.0 | nM | 5.72 | Binding affinity was determined for the alpha-1D adrenergic receptor | 9857099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9857099 | 10.1021/jm980506g | Alpha-1A adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | Alpha-1B adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | 5-hydroxytryptamine receptor 1D | 1 |
| - | 10.1007/s00044-004-0120-9 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine