Compound Detail
CHEMBL3128196
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Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL3128196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCWSKAVOGRUMKE-FBHSLPMESA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.18
ALogP
6
HBA
4
HBD
100.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.68 | 9.68 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 185.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 63.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| Fu | 0.14 | - | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.21 | nM | 9.68 | Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... | 24437735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24437735 | 10.1021/jm4017224 | Rattus norvegicus | 3 |
| 24437735 | 10.1021/jm4017224 | Beta-3 adrenergic receptor | 2 |
| 24437735 | 10.1021/jm4017224 | Beta-2 adrenergic receptor | 1 |
| 24437735 | 10.1021/jm4017224 | Beta-1 adrenergic receptor | 1 |
| 24437735 | 10.1021/jm4017224 | Liver microsome | 1 |
| 24437735 | 10.1021/jm4017224 | Plasma | 1 |
| 24437735 | 10.1021/jm4017224 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine