Compound Detail
CHEMBL88448
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL88448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHCOOGMIZVMEKD-PKUSAGTQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
6.77
ALogP
7
HBA
1
HBD
108.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.69 | 7.69 | 20.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.62 | 6.62 | 239.9 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.61 | 6.61 | 245.5 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.31 | 6.31 | 489.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.3 | 6.3 | 501.2 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.17 | 6.17 | 676.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 20.42 | nM | 7.69 | Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... | 9651170 |
| Alpha-1B adrenergic receptor | Ki | = | 239.88 | nM | 6.62 | Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... | 9651170 |
| Alpha-2C adrenergic receptor | Ki | = | 245.47 | nM | 6.61 | Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... | 9651170 |
| Alpha-2B adrenergic receptor | Ki | = | 489.78 | nM | 6.31 | Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... | 9651170 |
| Alpha-1D adrenergic receptor | Ki | = | 501.19 | nM | 6.3 | Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... | 9651170 |
| Alpha-2A adrenergic receptor | Ki | = | 676.08 | nM | 6.17 | 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