Compound Detail
CHEMBL520648
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Cn1cc(S(=O)(=O)[C@H]2CC[C@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
Basic Information
| ChEMBL ID | CHEMBL520648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLAWODYHZHIDLN-NBEIKUQISA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
4.05
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL2337 | IC50 | 8.27 | 8.265 | 5.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 105.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 5.4 | nM | 8.27 | Inhibition of human GlyT1a after 15 mins | 24900218 |
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 5.44 | nM | 8.26 | Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in hum... | 19318248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19318248 | 10.1016/j.bmcl.2009.02.102 | Rattus norvegicus | 5 |
| 19318248 | 10.1016/j.bmcl.2009.02.102 | Liver microsomes | 2 |
| 24900218 | 10.1021/ml1001085 | Liver microsomes | 2 |
| 19318248 | 10.1016/j.bmcl.2009.02.102 | Sodium- and chloride-dependent glycine transporter 1 | 1 |
| 24900218 | 10.1021/ml1001085 | Nucleic Acid | 1 |
| 24900218 | 10.1021/ml1001085 | Cytochrome P450 3A4 | 1 |
| 24900218 | 10.1021/ml1001085 | Cytochrome P450 2D6 | 1 |
| 24900218 | 10.1021/ml1001085 | Cytochrome P450 2C9 | 1 |
| 24900218 | 10.1021/ml1001085 | Brain | 1 |
| 24900218 | 10.1021/ml1001085 | Plasma | 1 |
| 24900218 | 10.1021/ml1001085 | Sodium- and chloride-dependent glycine transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine