Compound Detail
CHEMBL600400
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Basic Information
| ChEMBL ID | CHEMBL600400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKZCRXWEEMHDDT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
3.27
ALogP
6
HBA
4
HBD
100.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.92 | 7.92 | 11.9 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 11.9 | nM | 7.92 | Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO... | 20096576 |
| Beta-1 adrenergic receptor | EC50 | = | 240.0 | nM | 6.62 | Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CH... | 20096576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20096576 | 10.1016/j.bmcl.2009.12.087 | Beta-2 adrenergic receptor | 2 |
| 20096576 | 10.1016/j.bmcl.2009.12.087 | Beta-1 adrenergic receptor | 2 |
| 20096576 | 10.1016/j.bmcl.2009.12.087 | Unchecked | 1 |
| 20096576 | 10.1016/j.bmcl.2009.12.087 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine