Compound Detail
CHEMBL2260369
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COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL2260369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQVIAEDJVNDIOB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
6.84
ALogP
5
HBA
2
HBD
70.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.44 | 7.44 | 36.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 36.31 | nM | 7.44 | Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-004-0120-9 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine