Compound Detail
CHEMBL40783
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Basic Information
| ChEMBL ID | CHEMBL40783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWWLNQLOENQLFU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178778 |
| Active Moiety | CHEMBL1178778 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
244.4
MW (Da)
2.32
ALogP
4
HBA
2
HBD
53.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL5471 | Kd | 4.68 | 4.68 | 20893.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 6.31 | nM | 8.2 | Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig ... | 2857200 |
| Beta-1 adrenergic receptor | Kd | = | 20892.96 | nM | 4.68 | Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig ... | 2857200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2857200 | 10.1021/jm00380a001 | Beta-1 adrenergic receptor | 3 |
| 2857200 | 10.1021/jm00380a001 | Beta-2 adrenergic receptor | 3 |
| 2857200 | 10.1021/jm00380a001 | Adrenergic receptor beta; ADRB1 & ADRB2 | 1 |
Data from ChEMBL 36 via Core Engine