Compound Detail
CHEMBL243690
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CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL243690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFECFRLDYQFMGJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
4.76
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.52 | 7.52 | 30.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.42 | 7.42 | 37.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.39 | 5.39 | 4108.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 30.2 | nM | 7.52 | Displacement of [125]HEAT from human adrenergic alpha-1d receptor expressed in C... | 17254786 |
| Alpha-1A adrenergic receptor | Ki | = | 37.8 | nM | 7.42 | Displacement of [125]HEAT from human adrenergic alpha-1a receptor expressed in C... | 17254786 |
| Alpha-1B adrenergic receptor | Ki | = | 4108.0 | nM | 5.39 | 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