Compound Detail
CHEMBL407706
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COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL407706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBXAVILHOBZVOY-CALCHBBNSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
4.25
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 CHEMBL4616 | EC50 | 9.1 | 9.1 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at human GHSR1a by FLIPR assay | 18316188 |
| Growth hormone secretagogue receptor type 1 | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at human ghrelin receptor by cell based BACMAM FLIPR assay | 19128969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18316188 | 10.1016/j.bmcl.2007.12.021 | Rattus norvegicus | 5 |
| 18316188 | 10.1016/j.bmcl.2007.12.021 | Growth hormone secretagogue receptor type 1 | 2 |
| 19128969 | 10.1016/j.bmcl.2008.12.042 | Growth hormone secretagogue receptor type 1 | 2 |
| 18316188 | 10.1016/j.bmcl.2007.12.021 | 5-hydroxytryptamine receptor 1B | 1 |
| 19128969 | 10.1016/j.bmcl.2008.12.042 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine