Compound Detail
CHEMBL39596
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Basic Information
| ChEMBL ID | CHEMBL39596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHHXPBZUARGGAY-ACJLOTCBSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.9
MW (Da)
2.48
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.95
EC50 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.95 | 6.95 | 112.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 5.71 | 5.71 | 1960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 112.0 | nM | 6.95 | Ability to bind to human Beta-2 adrenergic receptor using membranes of stably tr... | - |
| Beta-1 adrenergic receptor | Ki | = | 310.0 | nM | 6.51 | Ability to bind to human Beta-1 adrenergic receptor using membranes of stably tr... | - |
| Beta-3 adrenergic receptor | EC50 | = | 1610.0 | nM | 5.79 | Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta... | - |
| Beta-3 adrenergic receptor | Ki | = | 1960.0 | nM | 5.71 | Ability to bind to human Beta-3 adrenergic receptor using membranes of stably tr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00266-7 | Beta-3 adrenergic receptor | 3 |
| - | 10.1016/S0960-894X(97)00266-7 | Beta-1 adrenergic receptor | 1 |
| - | 10.1016/S0960-894X(97)00266-7 | Beta-2 adrenergic receptor | 1 |
| - | 10.1016/S0960-894X(97)00266-7 | Adrenergic receptor beta; ADRB1 & ADRB3 | 1 |
| - | 10.1016/S0960-894X(97)00266-7 | Beta-2 adrenergic receptor and beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine