Compound Detail
CHEMBL1800963
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Basic Information
| ChEMBL ID | CHEMBL1800963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLQLUFQBFMFXJO-SZNDQCEHSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.51
ALogP
5
HBA
4
HBD
82.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.88
EC50 2 meas. best 8.41
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.88 | 7.4333 | 13.3 | 3 |
| Beta-2 adrenergic receptor CHEMBL3754 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 3.9 | nM | 8.41 | Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells a... | 20036561 |
| Beta-2 adrenergic receptor | IC50 | = | 3.98 | nM | 8.4 | Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge... | - |
| Beta-2 adrenergic receptor | Ki | = | 13.3 | nM | 7.88 | Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... | 24326276 |
| Beta-2 adrenergic receptor | Ki | = | 13.58 | nM | 7.87 | Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto... | 24326276 |
| Beta-2 adrenergic receptor | EC50 | = | 16.0 | nM | 7.8 | Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed ... | 20036561 |
| Beta-2 adrenergic receptor | Ki | = | 280.0 | nM | 6.55 | Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in ... | 20036561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20036561 | 10.1016/j.bmc.2009.11.062 | Beta-2 adrenergic receptor | 4 |
| 24326276 | 10.1016/j.bmc.2013.11.030 | Beta-2 adrenergic receptor | 3 |
| 20036561 | 10.1016/j.bmc.2009.11.062 | Beta-1 adrenergic receptor | 1 |
| 20036561 | 10.1016/j.bmc.2009.11.062 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine