Compound Detail
CHEMBL1084655
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Basic Information
| ChEMBL ID | CHEMBL1084655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBGUCSNEMUHHJX-DEOSSOPVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
1.95
ALogP
8
HBA
5
HBD
151.3
PSA (Ų)
0.21
QED
0
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 1.995 | nM | 8.7 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 20462258 |
| Beta-1 adrenergic receptor | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 20462258 |
| Beta-3 adrenergic receptor | EC50 | = | 398.11 | nM | 6.4 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 20462258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20462258 | 10.1021/jm100326d | Beta-2 adrenergic receptor | 2 |
| 20462258 | 10.1021/jm100326d | Beta-1 adrenergic receptor | 1 |
| 20462258 | 10.1021/jm100326d | Beta-3 adrenergic receptor | 1 |
| 20462258 | 10.1021/jm100326d | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine