Compound Detail
CHEMBL243692
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CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL243692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQQZHUBFRBFZEF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
5.51
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.49
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.97 | 5.97 | 1082.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [125]HEAT from human adrenergic alpha-1d receptor expressed in C... | 17254786 |
| Alpha-1A adrenergic receptor | Ki | = | 2.7 | nM | 8.57 | Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in C... | 17254786 |
| Alpha-1B adrenergic receptor | Ki | = | 1082.0 | nM | 5.97 | Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in C... | 17254786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17254786 | 10.1016/j.bmcl.2006.12.111 | Alpha-1A adrenergic receptor | 1 |
| 17254786 | 10.1016/j.bmcl.2006.12.111 | Alpha-1B adrenergic receptor | 1 |
| 17254786 | 10.1016/j.bmcl.2006.12.111 | Alpha-1D adrenergic receptor | 1 |
| 17254786 | 10.1016/j.bmcl.2006.12.111 | Adrenergic receptors; alpha-1 A & B | 1 |
| 17254786 | 10.1016/j.bmcl.2006.12.111 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine