Compound Detail
CHEMBL38829
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 | CHEMBL38829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDOHPYFJXXCMEX-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
201.3
MW (Da)
1.05
ALogP
3
HBA
1
HBD
27.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.35
Kd 2 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 9.35 | 9.255 | 0.5 | 2 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 8.65 | 8.65 | 2.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.41 | 8.195 | 3.9 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 7.75 | 7.75 | 17.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 0.45 | nM | 9.35 | Binding affinity against alpha-2 adrenergic receptor was determined by the displ... | 2887657 |
| Adrenergic receptor alpha-2 | Ki | = | 0.69 | nM | 9.16 | Inhibition of saturable binding of [3H]idazoxan to alpha2-site in rat cerebral c... | 2896247 |
| Adrenergic receptor alpha-2 | Kd | = | 2.239 | nM | 8.65 | Alpha-2 adrenergic receptor antagonistic activity in rat vas deferens vs clonidi... | 2887657 |
| Adrenergic receptor alpha-1 | Ki | = | 3.86 | nM | 8.41 | Inhibition of saturable binding of [3H]prazosin to alpha-1 adrenergic receptor s... | 2896247 |
| Adrenergic receptor alpha-1 | Ki | = | 10.5 | nM | 7.98 | Binding affinity against alpha-1 adrenergic receptor was determined by the displ... | 2887657 |
| Adrenergic receptor alpha-1 | Kd | = | 17.78 | nM | 7.75 | The compound was evaluated for the alpha-1 adrenergic receptor antagonistic acti... | 2887657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2896247 | 10.1021/jm00400a009 | Rattus norvegicus | 4 |
| 2896247 | 10.1021/jm00400a009 | Adrenergic receptor alpha-1 | 3 |
| 2896247 | 10.1021/jm00400a009 | Adrenergic receptor alpha-2 | 3 |
| 2887657 | 10.1021/jm00392a005 | Adrenergic receptor alpha-2 | 2 |
| 2887657 | 10.1021/jm00392a005 | Adrenergic receptor alpha-1 | 2 |
| 2887657 | 10.1021/jm00392a005 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine