Compound Detail
CHEMBL276932
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CCC1=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC
Basic Information
| ChEMBL ID | CHEMBL276932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJMJOPSALFMSMQ-MHAUTQJVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
7.21
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.55 | 6.55 | 281.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.35 | 6.35 | 446.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1.259 | nM | 8.9 | Binding affinity was tested on human Alpha-1A adrenergic receptor | 9135028 |
| Alpha-1B adrenergic receptor | Ki | = | 281.84 | nM | 6.55 | Binding affinity was tested on human Alpha-1B adrenergic receptor | 9135028 |
| Alpha-1D adrenergic receptor | Ki | = | 446.68 | nM | 6.35 | Binding affinity was tested on human Alpha-1D adrenergic receptor | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Alpha-1A adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1B adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine