Compound Detail
CHEMBL1800659
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Basic Information
| ChEMBL ID | CHEMBL1800659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYUZZQZAVMPKLP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
3.71
ALogP
6
HBA
3
HBD
94.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.8 | 8.8 | 1.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.92 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 141.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at human adrenergic beta2 receptor expressed in H292 cells asse... | 21652207 |
| Beta-2 adrenergic receptor | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cel... | 24900851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 6 |
| 21652207 | 10.1016/j.bmcl.2011.04.135 | Cavia porcellus | 4 |
| 24900851 | 10.1021/ml4005232 | Beta-2 adrenergic receptor | 4 |
| 21652207 | 10.1016/j.bmcl.2011.04.135 | Beta-2 adrenergic receptor | 2 |
| 24900851 | 10.1021/ml4005232 | Beta-1 adrenergic receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine