Compound Detail
CHEMBL4473518
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Basic Information
| ChEMBL ID | CHEMBL4473518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGXKQGNACJLRLH-NSOVKSMOSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
4.51
ALogP
6
HBA
4
HBD
83.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.49
Ki 2 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.02 | 9.02 | 1.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.49 | 8.455 | 3.2 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 7.56 | 7.56 | 27.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.955 | nM | 9.02 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 3.236 | nM | 8.49 | Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in H... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 3.802 | nM | 8.42 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | Ki | = | 6.457 | nM | 8.19 | Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 27.54 | nM | 7.56 | Antagonist activity at beta1 adrenergic receptor (unknown origin) stably express... | 31298548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Beta-2 adrenergic receptor | 4 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Unchecked | 2 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Beta-1 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine