Compound Detail
CHEMBL239605
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Basic Information
| ChEMBL ID | CHEMBL239605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTXXDQPNIWXLNL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
6.37
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL2337 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Sodium- and chloride-dependent glycine transporter 2 CHEMBL3060 | IC50 | 6.4 | 6.4 | 401.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.39 | 6.39 | 410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | 17257843 |
| Sodium- and chloride-dependent glycine transporter 2 | IC50 | = | 401.0 | nM | 6.4 | Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells | 17257843 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 410.0 | nM | 6.39 | Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells | 17257843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17257843 | 10.1016/j.bmcl.2006.12.109 | Sodium- and chloride-dependent glycine transporter 1 | 1 |
| 17257843 | 10.1016/j.bmcl.2006.12.109 | Sodium- and chloride-dependent glycine transporter 2 | 1 |
| 17257843 | 10.1016/j.bmcl.2006.12.109 | 5-hydroxytryptamine receptor 1B | 1 |
| 17257843 | 10.1016/j.bmcl.2006.12.109 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17257843 | 10.1016/j.bmcl.2006.12.109 | Cytochrome P450 2D6 | 1 |
| 17257843 | 10.1016/j.bmcl.2006.12.109 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine