Compound Detail
CHEMBL4284872
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Basic Information
| ChEMBL ID | CHEMBL4284872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSLXBZIFAXISNU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
410.8
MW (Da)
2.23
ALogP
6
HBA
1
HBD
101.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.22
Kd 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-3 CHEMBL1075092 | Kd | 6.52 | 6.52 | 300.0 | 1 |
| Glycine receptor (alpha-1/beta) CHEMBL2363052 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Glycine receptor alpha-3/beta CHEMBL4106144 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 150.0 | mL.min-1.g-1 | Mus musculus |
| CL | 38.33 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-3 | Kd | = | 300.0 | nM | 6.52 | Binding affinity to human GlyRalpha3cryst by SPR method | 28575722 |
| Glycine receptor (alpha-1/beta) | EC50 | = | 600.0 | nM | 6.22 | Positive allosteric modulation of human GlyRalpha1beta assessed as increase in g... | 28575722 |
| Glycine receptor alpha-3/beta | EC50 | = | 700.0 | nM | 6.16 | Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cell... | 28575722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28575722 | 10.1016/j.ejmech.2017.05.036 | Glycine receptor alpha-3/beta | 8 |
| 28575722 | 10.1016/j.ejmech.2017.05.036 | ADMET | 4 |
| 28575722 | 10.1016/j.ejmech.2017.05.036 | Mus musculus | 3 |
| 28575722 | 10.1016/j.ejmech.2017.05.036 | Glycine receptor (alpha-1/beta) | 2 |
| 28575722 | 10.1016/j.ejmech.2017.05.036 | No relevant target | 1 |
| 28575722 | 10.1016/j.ejmech.2017.05.036 | Glycine receptor subunit alpha-3 | 1 |
| 28575722 | 10.1016/j.ejmech.2017.05.036 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 28575722 | 10.1016/j.ejmech.2017.05.036 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine