Compound Detail
CHEMBL4530266
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CC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
Basic Information
| ChEMBL ID | CHEMBL4530266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBSMKEQICRNWJO-UIOOFZCWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
1.61
ALogP
13
HBA
5
HBD
156.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 7.92 | 7.345 | 12.0 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.41 | 7.41 | 38.9 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.32 | 6.32 | 478.6 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.44 | 5.44 | 3630.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 12.02 | nM | 7.92 | Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in H... | 31298548 |
| Beta-2 adrenergic receptor | Ki | = | 38.9 | nM | 7.41 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 169.82 | nM | 6.77 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | Ki | = | 478.63 | nM | 6.32 | Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 3630.78 | nM | 5.44 | 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