Compound Detail
CHEMBL5430355
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Basic Information
| ChEMBL ID | CHEMBL5430355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXDWVNUSAKQPCN-QHCPKHFHSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
4.98
ALogP
5
HBA
2
HBD
67.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.95
Kd 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 7.2 | 7.2 | 63.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 6.95 | 6.95 | 112.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Kd | 6.59 | 6.59 | 257.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.52 | 6.52 | 302.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Kd | 6.16 | 6.16 | 691.8 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 63.1 | nM | 7.2 | Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
| Beta-2 adrenergic receptor | EC50 | = | 112.2 | nM | 6.95 | Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co... | 36495629 |
| Beta-1 adrenergic receptor | Kd | = | 257.04 | nM | 6.59 | Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
| Beta-1 adrenergic receptor | EC50 | = | 302.0 | nM | 6.52 | Agonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co... | 36495629 |
| Beta-3 adrenergic receptor | Kd | = | 691.83 | nM | 6.16 | Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
| Beta-3 adrenergic receptor | EC50 | = | 3000.0 | nM | 5.52 | Agonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co... | 36495629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36495629 | 10.1016/j.ejmech.2022.114961 | Beta-1 adrenergic receptor | 3 |
| 36495629 | 10.1016/j.ejmech.2022.114961 | Beta-2 adrenergic receptor | 3 |
| 36495629 | 10.1016/j.ejmech.2022.114961 | Beta-3 adrenergic receptor | 3 |
Data from ChEMBL 36 via Core Engine