Compound Detail
CHEMBL92221
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Basic Information
| ChEMBL ID | CHEMBL92221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKDJCTAYFLKGEM-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
3.03
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3223 | Ki | 7.79 | 7.79 | 16.2 | 2 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.71 | 7.71 | 19.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.68 | 6.68 | 208.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 16.0 | nM | 7.8 | Binding affinity towards human 5-hydroxytryptamine 7 receptor | 12825922 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 16.22 | nM | 7.79 | Binding affinity at rat 5-hydroxytryptamine 7 receptor. | 14640545 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 16.22 | nM | 7.79 | Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortica... | 12482437 |
| Alpha-2A adrenergic receptor | Ki | = | 19.0 | nM | 7.72 | Binding affinity towards Alpha-2 adrenergic receptor | 12825922 |
| Adrenergic receptor alpha-2 | Ki | = | 19.5 | nM | 7.71 | Affinity for Alpha-2 adrenergic receptor of rat cortical membranes | 12482437 |
| Alpha-1A adrenergic receptor | Ki | = | 200.0 | nM | 6.7 | Binding affinity towards alpha-1-adrenergic receptor | 12825922 |
| Adrenergic receptor alpha-1 | Ki | = | 208.93 | nM | 6.68 | Affinity for Alpha-1 adrenergic receptor of rat cortical membranes | 12482437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640545 | 10.1021/jm030826m | 5-hydroxytryptamine receptor 7 | 2 |
| 12825922 | 10.1021/jm030030n | 5-hydroxytryptamine receptor 7 | 1 |
| 12825922 | 10.1021/jm030030n | Alpha-1A adrenergic receptor | 1 |
| 12825922 | 10.1021/jm030030n | Alpha-2A adrenergic receptor | 1 |
| 12482437 | 10.1016/s0960-894x(02)00925-3 | 5-hydroxytryptamine receptor 7 | 1 |
| 12482437 | 10.1016/s0960-894x(02)00925-3 | Adrenergic receptor alpha-1 | 1 |
| 12482437 | 10.1016/s0960-894x(02)00925-3 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine