Compound Detail
CHEMBL4557995
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CC(C)NC[C@H](O)COc1ccccc1OCCOCCOCCOc1ccccc1OC[C@@H](O)CNC(C)C
Basic Information
| ChEMBL ID | CHEMBL4557995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDJAUEAQNLTAJO-UIOOFZCWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
2.65
ALogP
10
HBA
4
HBD
119.9
PSA (Ų)
0.15
QED
1
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 7.13 | 7.13 | 74.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 7.01 | 7.01 | 97.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 74.13 | nM | 7.13 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 97.72 | nM | 7.01 | Antagonist activity at beta1 adrenergic receptor (unknown origin) stably express... | 31298548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Unchecked | 1 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Beta-1 adrenergic receptor | 1 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine