Compound Detail
CHEMBL5432510
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Basic Information
| ChEMBL ID | CHEMBL5432510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJGILMHLEDGHMD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
5.33
ALogP
5
HBA
2
HBD
79.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2435.13 | ng.hr.mL-1 | Mus musculus |
| CL | 15.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1400.0 | nM | Mus musculus |
| F | 23.0 | % | Mus musculus |
| Fu | 0.002 | - | Homo sapiens |
| Fu | 0.003 | - | Rattus norvegicus |
| Fu | 0.004 | - | Mus musculus |
| Fu | - | - | Mus musculus |
| MRT | 3.4 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha | IC50 | = | 0.88 | nM | 9.06 | Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST... | 37235865 |
| Glycogen synthase kinase-3 beta | IC50 | = | 1.1 | nM | 8.96 | Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6... | 37235865 |
| Glycogen synthase kinase-3 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of GSK-3 in human U2OS cells transfected with beta-catenin GFP and 4R... | 37235865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37235865 | 10.1021/acs.jmedchem.3c00364 | ADMET | 18 |
| 37235865 | 10.1021/acs.jmedchem.3c00364 | Glycogen synthase kinase-3 beta | 1 |
| 37235865 | 10.1021/acs.jmedchem.3c00364 | Glycogen synthase kinase-3 alpha | 1 |
| 37235865 | 10.1021/acs.jmedchem.3c00364 | Glycogen synthase kinase-3 | 1 |
Data from ChEMBL 36 via Core Engine