Compound Detail
CHEMBL95548
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CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)CC2)=C(COCCN)N1
Basic Information
| ChEMBL ID | CHEMBL95548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSZTUDYUKZUFKK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
2.66
ALogP
8
HBA
4
HBD
165.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.86 | 8.86 | 1.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.75 | 7.75 | 17.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.78 | 6.78 | 166.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1.37 | nM | 8.86 | Binding affinity against human Alpha-1a adrenergic receptor | 10522703 |
| Alpha-1B adrenergic receptor | Ki | = | 17.9 | nM | 7.75 | Binding affinity against human Alpha-1b adrenergic receptor | 10522703 |
| Alpha-1D adrenergic receptor | Ki | = | 166.0 | nM | 6.78 | Binding affinity against human Alpha-1d adrenergic receptor | 10522703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-1D adrenergic receptor | 2 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-1A adrenergic receptor | 1 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Alpha-1B adrenergic receptor | 1 |
| 10522703 | 10.1016/s0960-894x(99)00484-9 | Adrenergic receptors; alpha-1 A & B | 1 |
Data from ChEMBL 36 via Core Engine