Compound Detail
CHEMBL4474813
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CC(C)NC[C@H](O)COc1ccccc1CC(=O)NCCNC(=O)Cc1ccccc1OC[C@@H](O)CNC(C)C
Basic Information
| ChEMBL ID | CHEMBL4474813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXPWDDPUUFFEMJ-UIOOFZCWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
1.18
ALogP
8
HBA
6
HBD
141.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.67
Ki 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.67 | 6.125 | 213.8 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 6.33 | 6.33 | 467.7 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 5.59 | 5.59 | 2570.4 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 4.96 | 4.96 | 10964.8 | 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) expressed in H... | 31298548 |
| Beta-2 adrenergic receptor | Ki | = | 467.74 | nM | 6.33 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-1 adrenergic receptor | Ki | = | 2570.4 | nM | 5.59 | Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 2630.27 | nM | 5.58 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 10964.78 | nM | 4.96 | 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