Compound Detail
CHEMBL1326499
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Basic Information
| ChEMBL ID | CHEMBL1326499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFDHMSXXELYMRW-ICSRJNTNSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
3.66
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.06
Kd 3 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 8.42 | 8.42 | 3.8 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.06 | 8.06 | 8.7 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Kd | 7.43 | 7.43 | 37.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.32 | 7.32 | 47.9 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Kd | 7.16 | 7.16 | 69.2 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.72 | 6.72 | 190.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 3.802 | nM | 8.42 | Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
| Beta-2 adrenergic receptor | EC50 | = | 8.71 | nM | 8.06 | Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co... | 36495629 |
| Beta-1 adrenergic receptor | Kd | = | 37.15 | nM | 7.43 | Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
| Beta-1 adrenergic receptor | EC50 | = | 47.86 | nM | 7.32 | Agonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co... | 36495629 |
| Beta-3 adrenergic receptor | Kd | = | 69.18 | nM | 7.16 | Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
| Beta-3 adrenergic receptor | EC50 | = | 190.55 | nM | 6.72 | 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 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine