Compound Detail
CHEMBL30477
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 | CHEMBL30477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASJBFSIEEDXKAI-AEFFLSMTSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
2.67
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.16
Ki 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 8.16 | 8.105 | 6.9 | 2 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 8.04 | 8.04 | 9.1 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 6.9 | 6.695 | 125.9 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Kd | = | 6.918 | nM | 8.16 | Antagonistic activity against alpha-2 adrenergic receptor in rat vas deferens | 2838634 |
| Adrenergic receptor alpha-2 | Kd | = | 8.913 | nM | 8.05 | Antagonistic activity against alpha-2 adrenergic receptor in rat vas deferens | 2838634 |
| Adrenergic receptor alpha-2 | Ki | = | 9.12 | nM | 8.04 | Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H... | 1671705 |
| Adrenergic receptor alpha-1 | Kd | = | 125.89 | nM | 6.9 | Antagonistic activity against alpha-1 adrenergic receptor in rat vas deferens | 2838634 |
| Adrenergic receptor alpha-1 | Kd | = | 323.59 | nM | 6.49 | Antagonistic activity against alpha-1 adrenergic receptor in isolated rat anococ... | 2838634 |
| Adrenergic receptor alpha-1 | Ki | = | 1995.26 | nM | 5.7 | Binding affinity to alpha-1 adrenergic receptor determined by measurement of [3H... | 1671705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2838634 | 10.1021/jm00402a029 | Adrenergic receptor alpha-2 | 2 |
| 2838634 | 10.1021/jm00402a029 | Adrenergic receptor alpha-1 | 2 |
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha-1 | 1 |
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha-2 | 1 |
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha | 1 |
| 2838634 | 10.1021/jm00402a029 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine