Compound Detail
CHEMBL167649
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Basic Information
| ChEMBL ID | CHEMBL167649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XASXBQFKHVVYHY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
1.22
ALogP
4
HBA
1
HBD
42.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 31.62 | nM | 7.5 | In vitro binding affinity against alpha-2 adrenergic receptor of rat in presence... | 11262089 |
| Adrenergic receptor alpha-1 | Ki | = | 630.96 | nM | 6.2 | In vitro binding affinity against alpha-1 adrenergic receptor of rat in presence... | 11262089 |
| Norepinephrine transporter | Ki | = | 1000.0 | nM | 6.0 | In vitro binding affinity was determined against NA (noradrenaline) reuptake sit... | 11262089 |
| Sodium-dependent serotonin transporter | Ki | = | 1258.93 | nM | 5.9 | In vitro binding affinity was determined against serotonin reuptake site of rat ... | 11262089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262089 | 10.1021/jm001040g | Adrenergic receptor alpha-1 | 1 |
| 11262089 | 10.1021/jm001040g | Adrenergic receptor alpha-2 | 1 |
| 11262089 | 10.1021/jm001040g | Sodium-dependent serotonin transporter | 1 |
| 11262089 | 10.1021/jm001040g | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine