Compound Detail
CHEMBL376472
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Basic Information
| ChEMBL ID | CHEMBL376472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQNRAIQUCSDYQF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
2.40
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL2337 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL4556 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL1075303 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.5 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.37 | 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 | = | 2.4 | nM | 8.62 | Inhibition of human GlyT1 | 16987662 |
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of rat GlyT1 | 16987662 |
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of mouse GlyT1 | 16987662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Sodium- and chloride-dependent glycine transporter 1 | 3 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Caco-2 | 3 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | No relevant target | 2 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Rattus norvegicus | 2 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Cytochrome P450 3A4 | 1 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Cytochrome P450 2C9 | 1 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Cytochrome P450 2D6 | 1 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Sodium- and chloride-dependent glycine transporter 2 | 1 |
| 16987662 | 10.1016/j.bmcl.2006.08.131 | Sodium- and chloride-dependent taurine transporter | 1 |
Data from ChEMBL 36 via Core Engine