Compound Detail
CHEMBL4556017
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CC(C)NC[C@@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@H](O)CNC(C)C
Basic Information
| ChEMBL ID | CHEMBL4556017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVVZHJCUNXOYDW-LOYHVIPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
2.74
ALogP
8
HBA
6
HBD
141.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.67 | 6.67 | 213.8 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.35 | 5.35 | 4466.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 213.8 | nM | 6.67 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 4466.84 | nM | 5.35 | 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 | 1 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Unchecked | 1 |
| 31298548 | 10.1021/acs.jmedchem.9b00595 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine