Compound Detail
CHEMBL3216452
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Basic Information
| ChEMBL ID | CHEMBL3216452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGXZSFPXLQRHKG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1198761 |
| Active Moiety | CHEMBL1198761 |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.76
ALogP
2
HBA
5
HBD
98.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.75
Ki 1 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 7.91 | 7.91 | 12.3 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | EC50 | 4.75 | 4.725 | 18000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 12.3 | nM | 7.91 | Displacement of [3H]-RX821002 from adrenergic alpha 2 receptor in human brain me... | 33139112 |
| Adrenergic receptor alpha-2 | EC50 | = | 18000.0 | nM | 4.75 | Agonist activity at adrenergic alpha 2 receptor in human brain membrane assessed... | 33139112 |
| Adrenergic receptor alpha-2 | EC50 | = | 20200.0 | nM | 4.7 | Antagonist activity at adrenergic alpha 2 receptor in human brain membrane asses... | 33139112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33139112 | 10.1016/j.ejmech.2020.112947 | Adrenergic receptor alpha-2 | 7 |
| 19873979 | 10.1021/jm901017t | Nucleic Acid | 3 |
Data from ChEMBL 36 via Core Engine