Compound Detail
CHEMBL347559
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CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)=C(C)N1
Basic Information
| ChEMBL ID | CHEMBL347559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSGFCPKEHQTYII-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
3.38
ALogP
7
HBA
3
HBD
154.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.56 | 5.56 | 2770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 2.88 | nM | 8.54 | Binding affinity was determined for the alpha-1A adrenergic receptor | 9857099 |
| Alpha-1B adrenergic receptor | Ki | = | 1020.0 | nM | 5.99 | Binding affinity was determined for the alpha-1B adrenergic receptor | 9857099 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 2770.0 | nM | 5.56 | 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 |
Data from ChEMBL 36 via Core Engine