Compound Detail
CHEMBL47688
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Basic Information
| ChEMBL ID | CHEMBL47688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYNARQDUUQTTFJ-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
206.2
MW (Da)
-0.41
ALogP
4
HBA
2
HBD
71.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.04
Ki 2 meas. best 5.28
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL4744 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL4892 | Ki | 4.21 | 4.21 | 62000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.04 | 4.04 | 90100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 5200.0 | nM | 5.28 | Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, ... | 6139479 |
| Alpha-1A adrenergic receptor | Ki | = | 62000.0 | nM | 4.21 | Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, ... | 6139479 |
| Unchecked | IC50 | = | 90100.0 | nM | 4.04 | Inhibition of chitotriosidase after 60 mins | 20666458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6139479 | 10.1021/jm00366a007 | Adrenergic receptor alpha-2 | 2 |
| 20666458 | 10.1021/jm100533p | Acidic mammalian chitinase | 2 |
| 6139479 | 10.1021/jm00366a007 | Alpha-2A adrenergic receptor | 1 |
| 6139479 | 10.1021/jm00366a007 | Alpha-1A adrenergic receptor | 1 |
| 6139479 | 10.1021/jm00366a007 | Cerebral cortex alpha adrenergic receptor | 1 |
| 20666458 | 10.1021/jm100533p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine