Compound Detail
CHEMBL1649975
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Basic Information
| ChEMBL ID | CHEMBL1649975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOGABADGFOGOCV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
8
PK Parameters
14
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
5.86
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL4556 | IC50 | 6.43 | 6.43 | 370.0 | 2 |
| Sodium- and chloride-dependent glycine transporter 2 CHEMBL3195 | IC50 | 5.48 | 5.48 | 3300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 783.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1419.0 | ng.hr.mL-1 | Mus musculus |
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1021.18 | nM | Mus musculus |
| F | 60.0 | % | Mus musculus |
| T1/2 | 4.2 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| Vd | 7.8 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells | 21141920 |
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 370.0 | nM | 6.43 | Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mi... | 22177408 |
| Sodium- and chloride-dependent glycine transporter 2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells | 21141920 |
| Sodium- and chloride-dependent glycine transporter 2 | IC50 | = | 3300.0 | nM | 5.48 | Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintil... | 22177408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21141920 | 10.1021/jm101031u | Mus musculus | 10 |
| 21141920 | 10.1021/jm101031u | Unchecked | 4 |
| 21141920 | 10.1021/jm101031u | ADMET | 3 |
| 22177408 | 10.1016/j.bmc.2011.11.038 | No relevant target | 2 |
| 21141920 | 10.1021/jm101031u | Sodium- and chloride-dependent glycine transporter 1 | 1 |
| 21141920 | 10.1021/jm101031u | Sodium- and chloride-dependent glycine transporter 2 | 1 |
| 21141920 | 10.1021/jm101031u | D(2) dopamine receptor | 1 |
| 21141920 | 10.1021/jm101031u | 5-hydroxytryptamine receptor 1A | 1 |
| 21141920 | 10.1021/jm101031u | 5-hydroxytryptamine receptor 1B | 1 |
| 21141920 | 10.1021/jm101031u | 5-hydroxytryptamine receptor 2A | 1 |
| 21141920 | 10.1021/jm101031u | Vasopressin V1a receptor | 1 |
| 22177408 | 10.1016/j.bmc.2011.11.038 | Sodium- and chloride-dependent glycine transporter 1 | 1 |
| 22177408 | 10.1016/j.bmc.2011.11.038 | Sodium- and chloride-dependent glycine transporter 2 | 1 |
| 22177408 | 10.1016/j.bmc.2011.11.038 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine