Compound Detail
CHEMBL552615
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Basic Information
| ChEMBL ID | CHEMBL552615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVWSVNCDPMDINY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL99585 |
| Active Moiety | CHEMBL99585 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
1.65
ALogP
8
HBA
3
HBD
114.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL2289 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 60.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | IC50 | = | 2400.0 | nM | 5.62 | In vitro Beta-1 adrenergic receptor affinity in partially purified membrane frac... | 2319556 |
| Beta-2 adrenergic receptor | IC50 | = | 47000.0 | nM | 4.33 | In vitro Beta-2 adrenergic receptor affinity in partially purified membrane frac... | 2319556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2319556 | 10.1021/jm00166a002 | Canis familiaris | 15 |
| 2319556 | 10.1021/jm00166a002 | Beta-1 adrenergic receptor | 1 |
| 2319556 | 10.1021/jm00166a002 | Beta-2 adrenergic receptor | 1 |
| 2319556 | 10.1021/jm00166a002 | Mustela putorius furo | 1 |
| 2319556 | 10.1021/jm00166a002 | Rattus norvegicus | 1 |
| 2319556 | 10.1021/jm00166a002 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine