Compound Detail
CHEMBL147077
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CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL147077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAAOWRJNPRFDJE-UHFFFAOYSA-N |
11
Targets
18
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
3.29
ALogP
8
HBA
3
HBD
142.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 18 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.62 | 7.91 | 2.4 | 4 |
| Homo sapiens CHEMBL372 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Canis familiaris CHEMBL373 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.37 | 6.37 | 427.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.31 | 6.31 | 491.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.12 | 6.12 | 760.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.89 | 5.89 | 1281.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.65 | 5.65 | 2244.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.58 | 5.58 | 2645.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.44 | 5.3467 | 3660.0 | 3 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.11 | 5.0733 | 7740.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9857099 | 10.1021/jm980506g | 5-hydroxytryptamine receptor 1D | 4 |
| 9857099 | 10.1021/jm980506g | Canis familiaris | 4 |
| 9857099 | 10.1021/jm980506g | Alpha-1A adrenergic receptor | 3 |
| 9857099 | 10.1021/jm980506g | Alpha-1B adrenergic receptor | 3 |
| 9857099 | 10.1021/jm980506g | Alpha-2A adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | Alpha-2B adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | Alpha-2C adrenergic receptor | 1 |
| 9857099 | 10.1021/jm980506g | Histamine H1 receptor | 1 |
| 9857099 | 10.1021/jm980506g | Histamine H2 receptor | 1 |
| 9857099 | 10.1021/jm980506g | 5-hydroxytryptamine receptor 1A | 1 |
| 9857099 | 10.1021/jm980506g | 5-hydroxytryptamine receptor 1B | 1 |
| 9857099 | 10.1021/jm980506g | 5-hydroxytryptamine receptor 2A | 1 |
| 9857099 | 10.1021/jm980506g | Homo sapiens | 1 |
| 9857099 | 10.1021/jm980506g | Unchecked | 1 |
| - | 10.1007/s00044-004-0120-9 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine