Compound Detail
CHEMBL3290998
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COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3290998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZCSJBQJENRLHD-LJAQVGFWSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
5.25
ALogP
6
HBA
5
HBD
102.8
PSA (Ų)
0.10
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.9 | 9.5 | 0.1 | 2 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.5 | 8.5 | 3.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.1259 | nM | 9.9 | Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulati... | 24813741 |
| Beta-2 adrenergic receptor | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at human beta2 receptor in BEAS-2B cells assessed as cAMP accum... | 24813741 |
| Beta-3 adrenergic receptor | EC50 | = | 3.162 | nM | 8.5 | Agonist activity at human recombinant beta3 receptor assessed as cAMP accumulati... | 24813741 |
| Beta-1 adrenergic receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human recombinant beta1 receptor assessed as cAMP accumulati... | 24813741 |
| Beta-2 adrenergic receptor | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset ... | 24813741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813741 | 10.1016/j.bmcl.2014.04.069 | Beta-2 adrenergic receptor | 4 |
| 24813741 | 10.1016/j.bmcl.2014.04.069 | Unchecked | 2 |
| 24813741 | 10.1016/j.bmcl.2014.04.069 | Beta-1 adrenergic receptor | 1 |
| 24813741 | 10.1016/j.bmcl.2014.04.069 | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine