Compound Detail
CHEMBL4527821
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Basic Information
| ChEMBL ID | CHEMBL4527821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHWBIGHOUUDZJQ-KYJUHHDHSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.8
MW (Da)
5.29
ALogP
6
HBA
4
HBD
83.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.63
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.63 | 8.455 | 2.3 | 2 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 2.344 | nM | 8.63 | Antagonist activity at beta2 adrenergic receptor (unknown origin) stably express... | 31298548 |
| Beta-1 adrenergic receptor | Ki | = | 4.169 | nM | 8.38 | Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably e... | 31298548 |
| Beta-2 adrenergic receptor | IC50 | = | 5.248 | nM | 8.28 | Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in H... | 31298548 |
| Beta-1 adrenergic receptor | IC50 | = | 19.95 | nM | 7.7 | 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