Compound Detail
CHEMBL4645694
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Basic Information
| ChEMBL ID | CHEMBL4645694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKIVUOYRQDZGFH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4650809 |
| Active Moiety | CHEMBL4650809 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
2.77
ALogP
6
HBA
4
HBD
100.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 10.31 | 10.31 | 0.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.91 | 7.91 | 12.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.04898 | nM | 10.31 | Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cel... | 31753798 |
| Beta-1 adrenergic receptor | EC50 | = | 12.3 | nM | 7.91 | Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cel... | 31753798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31753798 | 10.1016/j.bmc.2019.115178 | Unchecked | 5 |
| 31753798 | 10.1016/j.bmc.2019.115178 | Beta-2 adrenergic receptor | 2 |
| 31753798 | 10.1016/j.bmc.2019.115178 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine