Compound Detail
CHEMBL80686
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Basic Information
| ChEMBL ID | CHEMBL80686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQJOREUOQIWUDM-ZEQRLZLVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.78
ALogP
6
HBA
4
HBD
87.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 7.83 | 7.83 | 14.8 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 6.41 | 6.41 | 389.1 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 6.21 | 6.21 | 616.6 | 1 |
| Adenosine receptor A2b CHEMBL2592 | Ki | 5.84 | 5.84 | 1445.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 14.79 | nM | 7.83 | Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3... | - |
| Adrenergic receptor alpha-1 | Ki | = | 389.05 | nM | 6.41 | Compound was tested for its binding affinity against Alpha-1 adrenergic receptor | - |
| D(1A) dopamine receptor | Ki | = | 616.6 | nM | 6.21 | Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3... | - |
| Adenosine receptor A2b | Ki | = | 1445.44 | nM | 5.84 | Compound was tested for its binding affinity against Alpha-2 adrenergic receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00413-N | Canis familiaris | 4 |
| - | 10.1016/0960-894X(95)00413-N | D(1A) dopamine receptor | 1 |
| - | 10.1016/0960-894X(95)00413-N | D(2) dopamine receptor | 1 |
| - | 10.1016/0960-894X(95)00413-N | Adrenergic receptor alpha-1 | 1 |
| - | 10.1016/0960-894X(95)00413-N | Adenosine receptor A2b | 1 |
| - | 10.1016/0960-894X(95)00413-N | Beta-1 adrenergic receptor | 1 |
| - | 10.1016/0960-894X(95)00413-N | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine