Compound Detail
CHEMBL529659
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Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCC4)c3)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL529659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJTFHPYTDCJUNI-VWLOTQADSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.61
ALogP
6
HBA
4
HBD
117.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 10.46 | 10.46 | 0.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.035 | nM | 10.46 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 18553954 |
| Beta-1 adrenergic receptor | EC50 | = | 39.0 | nM | 7.41 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 18553954 |
| Beta-2 adrenergic receptor | EC50 | = | 1100.0 | nM | 5.96 | Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... | 18553954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18553954 | 10.1021/jm8000345 | Beta-3 adrenergic receptor | 2 |
| 18553954 | 10.1021/jm8000345 | Unchecked | 2 |
| 18553954 | 10.1021/jm8000345 | Beta-1 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Beta-2 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine