Compound Detail
CHEMBL5407971
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Basic Information
| ChEMBL ID | CHEMBL5407971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYNFHQSIJDCJQN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
3.94
ALogP
7
HBA
2
HBD
113.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha | IC50 | = | 0.19 | nM | 9.72 | Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST... | 37235865 |
| Glycogen synthase kinase-3 beta | IC50 | = | 0.25 | nM | 9.6 | Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6... | 37235865 |
| Glycogen synthase kinase-3 | IC50 | = | 10.0 | nM | 8.0 | 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 | 3 |
| 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