Compound Detail
CHEMBL452134
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CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL452134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJXOXZRRXUCBCQ-ZXVJYWQYSA-N |
| Parent Compound | CHEMBL556852 |
| Active Moiety | CHEMBL556852 |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
4.20
ALogP
7
HBA
4
HBD
130.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 10.2 | 9.75 | 0.1 | 2 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.9 | 8.9 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 212.5 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 5.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 31.72 | nM | Canis lupus familiaris |
| F | 68.0 | % | Canis lupus familiaris |
| T1/2 | 5.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.0631 | nM | 10.2 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 19366244 |
| Beta-3 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 19366244 |
| Unchecked | EC50 | = | 1.259 | nM | 8.9 | Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips... | 19366244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19366244 | 10.1021/jm9000709 | Canis familiaris | 5 |
| 19366244 | 10.1021/jm9000709 | Beta-3 adrenergic receptor | 3 |
| 19366244 | 10.1021/jm9000709 | Beta-2 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Beta-1 adrenergic receptor | 1 |
| 19366244 | 10.1021/jm9000709 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine