Compound Detail
CHEMBL31888
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Basic Information
| ChEMBL ID | CHEMBL31888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFMCITCRZXLMDJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
1.54
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.71
Kd 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL5471 | Kd | 6.5 | 6.5 | 316.2 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | Kd | 6.3 | 6.3 | 501.2 | 1 |
| Nuclear receptor subfamily 2 group E member 1 CHEMBL1961788 | EC50 | 4.71 | 4.54 | 19400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | Kd | = | 316.23 | nM | 6.5 | In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria. | 6130153 |
| Beta-2 adrenergic receptor | Kd | = | 501.19 | nM | 6.3 | In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea. | 6130153 |
| Nuclear receptor subfamily 2 group E member 1 | EC50 | = | 19400.0 | nM | 4.71 | Agonist activity at in human TLX LBD expressed in human HEK293T cells coexpressi... | 34115934 |
| Nuclear receptor subfamily 2 group E member 1 | EC50 | = | 43000.0 | nM | 4.37 | Agonist activity at TAE expressed in human HEK293T cells coexpressing human full... | 34115934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34115934 | 10.1021/acs.jmedchem.1c00733 | Nuclear receptor subfamily 2 group E member 1 | 6 |
| 6130153 | 10.1021/jm00354a002 | Beta-1 adrenergic receptor | 1 |
| 6130153 | 10.1021/jm00354a002 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine