Compound Detail
CHEMBL247665
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COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)N4CCC(N5CCCC5)CC4)cc13)CC2
Basic Information
| ChEMBL ID | CHEMBL247665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVEMQVDPOPYVKY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
4.72
ALogP
7
HBA
0
HBD
67.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.73 | 6.73 | 186.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.87 | 5.87 | 1364.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells | 17257841 |
| Alpha-2A adrenergic receptor | Ki | = | 186.0 | nM | 6.73 | Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells | 17257841 |
| Alpha-2B adrenergic receptor | Ki | = | 1364.0 | nM | 5.87 | Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 ce... | 17257841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17257841 | 10.1016/j.bmcl.2006.12.094 | Alpha-2A adrenergic receptor | 1 |
| 17257841 | 10.1016/j.bmcl.2006.12.094 | Alpha-2B adrenergic receptor | 1 |
| 17257841 | 10.1016/j.bmcl.2006.12.094 | Alpha-2C adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine