Compound Detail
CHEMBL313160
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL313160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTYBILKFYYEYRM-PKUSAGTQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
6.44
ALogP
8
HBA
2
HBD
126.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.83 | 8.83 | 1.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.79 | 6.79 | 162.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.24 | 6.24 | 575.4 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1.479 | nM | 8.83 | Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... | 9651170 |
| Alpha-1B adrenergic receptor | Ki | = | 162.18 | nM | 6.79 | Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... | 9651170 |
| Alpha-1D adrenergic receptor | Ki | = | 316.23 | nM | 6.5 | Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... | 9651170 |
| Alpha-2C adrenergic receptor | Ki | = | 398.11 | nM | 6.4 | Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... | 9651170 |
| Alpha-2B adrenergic receptor | Ki | = | 575.44 | nM | 6.24 | Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... | 9651170 |
| Alpha-2A adrenergic receptor | Ki | = | 630.96 | nM | 6.2 | Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... | 9651170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9651170 | 10.1021/jm980077m | Alpha-1A adrenergic receptor | 1 |
| 9651170 | 10.1021/jm980077m | Alpha-1B adrenergic receptor | 1 |
| 9651170 | 10.1021/jm980077m | Alpha-1D adrenergic receptor | 1 |
| 9651170 | 10.1021/jm980077m | Alpha-2A adrenergic receptor | 1 |
| 9651170 | 10.1021/jm980077m | Alpha-2B adrenergic receptor | 1 |
| 9651170 | 10.1021/jm980077m | Alpha-2C adrenergic receptor | 1 |
| 9651170 | 10.1021/jm980077m | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine