Compound Detail
CHEMBL45773
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL45773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQFRTJUIRPBBAB-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
197.7
MW (Da)
1.14
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
Kd 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL4744 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 6.8 | 6.8 | 158.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL4892 | Ki | 6.43 | 6.43 | 375.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 15.0 | nM | 7.82 | Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... | 8831767 |
| Alpha-2A adrenergic receptor | Ki | = | 18.0 | nM | 7.75 | Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, ... | 6139479 |
| Adrenergic receptor alpha-2 | Kd | = | 158.49 | nM | 6.8 | Presynaptic antagonistic activity against alpha-2 adrenergic receptor from rat, ... | 6139479 |
| Alpha-1A adrenergic receptor | Ki | = | 375.0 | nM | 6.43 | Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, ... | 6139479 |
| Adrenergic receptor alpha-1 | Kd | = | 1000.0 | nM | 6.0 | Presynaptic antagonistic activity against alpha-1 adrenergic receptor from rat, ... | 6139479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6139479 | 10.1021/jm00366a007 | Adrenergic receptor alpha-2 | 2 |
| 8831767 | 10.1021/jm9603936 | Serotonin 3 (5-HT3) receptor | 1 |
| 6139479 | 10.1021/jm00366a007 | Alpha-2A adrenergic receptor | 1 |
| 6139479 | 10.1021/jm00366a007 | Alpha-1A adrenergic receptor | 1 |
| 6139479 | 10.1021/jm00366a007 | Adrenergic receptor alpha-1 | 1 |
| 6139479 | 10.1021/jm00366a007 | Cerebral cortex alpha adrenergic receptor | 1 |
| 6139479 | 10.1021/jm00366a007 | Adrenergic receptor alpha | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine