Compound Detail
CHEMBL91022
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL91022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KADUIVAIJUZKJS-KDJFERLWSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.23
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.87 | 7.87 | 13.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.18 | 7.18 | 66.1 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 7.09 | 7.09 | 81.3 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.66 | 6.66 | 218.8 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.56 | 6.56 | 275.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.2291 | nM | 9.64 | Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... | 9651170 |
| Alpha-1B adrenergic receptor | Ki | = | 13.49 | nM | 7.87 | Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... | 9651170 |
| Alpha-1D adrenergic receptor | Ki | = | 66.07 | nM | 7.18 | Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... | 9651170 |
| Alpha-2C adrenergic receptor | Ki | = | 81.28 | nM | 7.09 | Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... | 9651170 |
| Alpha-2B adrenergic receptor | Ki | = | 218.78 | nM | 6.66 | Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... | 9651170 |
| Alpha-2A adrenergic receptor | Ki | = | 275.42 | nM | 6.56 | 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