Compound Detail
CHEMBL4442559
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CC(C)NC[C@H](O)COc1ccccc1Cn1cc(CNCc2cn(Cc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
Basic Information
| ChEMBL ID | CHEMBL4442559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHFZQGRUKYLCQX-KYJUHHDHSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
1.73
ALogP
13
HBA
5
HBD
156.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Ki 2 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.2 | 7.695 | 6.3 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.81 | 7.81 | 15.5 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 7.08 | 7.08 | 83.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.31 | 6.31 | 489.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 6.31 | nM | 8.2 | Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in H... | 31298548 |
| Beta-2 adrenergic receptor | Ki | = | 15.49 | nM | 7.81 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 64.57 | nM | 7.19 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | Ki | = | 83.18 | nM | 7.08 | Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 489.78 | nM | 6.31 | 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