Compound Detail
CHEMBL2114249
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C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL2114249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTYAFBJXWWLRMA-WAIKUNEKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
4.97
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.04 | 7.04 | 92.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.9 | nM | 9.05 | Tested for binding affinity against recombinant human Alpha-1A adrenergic recept... | 11133073 |
| Alpha-1B adrenergic receptor | Ki | = | 48.0 | nM | 7.32 | Tested for binding affinity against recombinant human Alpha-1B adrenergic recept... | 11133073 |
| Alpha-1D adrenergic receptor | Ki | = | 92.0 | nM | 7.04 | Tested for binding affinity against recombinant human Alpha-1D adrenergic recept... | 11133073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133073 | 10.1016/s0960-894x(00)00524-2 | Alpha-1A adrenergic receptor | 1 |
| 11133073 | 10.1016/s0960-894x(00)00524-2 | Alpha-1B adrenergic receptor | 1 |
| 11133073 | 10.1016/s0960-894x(00)00524-2 | Alpha-1D adrenergic receptor | 1 |
| 11133073 | 10.1016/s0960-894x(00)00524-2 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine