Compound Detail
CHEMBL3342357
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O=S(=O)(NC[C@H]1CC[C@H](CNc2nc(NC3CC3)cc(-c3ccccn3)n2)CC1)c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL3342357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQADOUAKKPQHRM-WGSAOQKQSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
4.45
ALogP
7
HBA
3
HBD
108.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 39 CHEMBL3341584 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Protein Gpr39 CHEMBL3091267 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| G-protein coupled receptor 39 CHEMBL3091266 | EC50 | 6.7 | 6.7 | 202.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.2 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 39 | EC50 | = | 4.0 | nM | 8.4 | Agonist activity at mouse GPR39 by IP1 assay | 25313322 |
| Protein Gpr39 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at rat GPR39 by IP1 assay | 25313322 |
| G-protein coupled receptor 39 | EC50 | = | 202.0 | nM | 6.7 | Agonist activity at human GPR39 by IP1 assay | 25313322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25313322 | 10.1021/ml500240d | G-protein coupled receptor 39 | 2 |
| 25313322 | 10.1021/ml500240d | Protein Gpr39 | 1 |
| 25313322 | 10.1021/ml500240d | No relevant target | 1 |
| 25313322 | 10.1021/ml500240d | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine