Compound Detail
CHEMBL4446394
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CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C
Basic Information
| ChEMBL ID | CHEMBL4446394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJWNNXVLKPPMLD-NSOVKSMOSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
3.03
ALogP
7
HBA
6
HBD
124.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Ki 2 meas. best 8.93
Kd 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.8 | 8.46 | 1.6 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 8.72 | 8.72 | 1.9 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 7.35 | 7.35 | 44.7 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.43 | 6.43 | 371.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 1.175 | nM | 8.93 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 1.585 | nM | 8.8 | Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in H... | 31298548 |
| Beta-2 adrenergic receptor | Kd | = | 1.905 | nM | 8.72 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 7.586 | nM | 8.12 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | Ki | = | 44.67 | nM | 7.35 | Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 371.54 | nM | 6.43 | 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 | 8 |
| 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