Compound Detail
CHEMBL537693
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Basic Information
| ChEMBL ID | CHEMBL537693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNHGILYMMKEZGT-BQAIUKQQSA-N |
| Parent Compound | CHEMBL1188934 |
| Active Moiety | CHEMBL1188934 |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.9
MW (Da)
4.46
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.32 | 7.32 | 48.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 869.7 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 6.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 269.06 | nM | Canis lupus familiaris |
| F | 39.0 | % | Canis lupus familiaris |
| T1/2 | 4.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | EC50 | = | 37.0 | nM | 7.43 | Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... | 18307290 |
| Beta-3 adrenergic receptor | EC50 | = | 48.0 | nM | 7.32 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 18307290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18307290 | 10.1021/jm701324c | Canis familiaris | 7 |
| 18307290 | 10.1021/jm701324c | Beta-3 adrenergic receptor | 2 |
| 18307290 | 10.1021/jm701324c | Beta-1 adrenergic receptor | 1 |
| 18307290 | 10.1021/jm701324c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine