Compound Detail
CHEMBL56375
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C[C@]1(O)C(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C(=O)N[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL56375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFECXSNWRXZHNR-QFBILLFUSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
0.90
ALogP
7
HBA
3
HBD
105.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.6 | 6.6 | 251.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.167 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 100.0 | % | Canis lupus familiaris |
| F | 111.0 | % | Canis lupus familiaris |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| T1/2 | 10.0 | hr | Canis lupus familiaris |
| Vd | 4.0 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 5.012 | nM | 8.3 | Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... | 12749888 |
| Alpha-1D adrenergic receptor | Ki | = | 125.89 | nM | 6.9 | Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... | 12749888 |
| Alpha-1B adrenergic receptor | Ki | = | 251.19 | nM | 6.6 | Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... | 12749888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Canis familiaris | 7 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha-1A adrenergic receptor | 2 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Adrenergic receptors; alpha-1 A & B | 2 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha-1D adrenergic receptor | 2 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha-1B adrenergic receptor | 1 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha adrenergic receptor (1a and 1d) | 1 |
Data from ChEMBL 36 via Core Engine