Compound Detail
CHEMBL27899
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL27899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUFDUHYRGVUXON-OBEQGSJMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
7.31
ALogP
6
HBA
2
HBD
83.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.16 | 7.16 | 69.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.76 | 6.76 | 173.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.05 | 6.05 | 891.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 69.18 | nM | 7.16 | Binding affinity was tested on human Alpha-1A adrenergic receptor | 9135028 |
| Alpha-1B adrenergic receptor | Ki | = | 173.78 | nM | 6.76 | Binding affinity was tested on human Alpha-1B adrenergic receptor | 9135028 |
| Alpha-1D adrenergic receptor | Ki | = | 891.25 | nM | 6.05 | Binding affinity was tested on human Alpha-1D adrenergic receptor | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Alpha-1A adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1B adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine