Compound Detail
CHEMBL469610
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CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL469610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYUYCTJRLJNMGO-ASMAMLKCSA-N |
| Parent Compound | CHEMBL1186557 |
| Active Moiety | CHEMBL1186557 |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.09
ALogP
7
HBA
3
HBD
117.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Canis lupus familiaris |
| CL | - | - | Canis lupus familiaris |
| Cmax | - | - | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-1 adrenergic receptor | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 19366244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366244 | 10.1021/jm9000709 | Canis familiaris | 5 |
| 19366244 | 10.1021/jm9000709 | Beta-3 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-2 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine