Compound Detail
CHEMBL489422
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Basic Information
| ChEMBL ID | CHEMBL489422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKQJCKAXFJBYKJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
421.2
MW (Da)
4.25
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.15 | 8.0325 | 7.0 | 4 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| HuP-T3 CHEMBL1075477 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human GSK3-beta by scintillation counting | 19338355 |
| Glycogen synthase kinase-3 beta | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GSK-3beta (unknown origin) | 35390715 |
| Glycogen synthase kinase-3 beta | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GSK-3beta (unknown origin) in presence of ATP | 26751161 |
| Glycogen synthase kinase-3 beta | IC50 | = | 21.1 | nM | 7.68 | Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylat... | 23725591 |
| MIA PaCa-2 | IC50 | = | 30000.0 | nM | 4.52 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTS assay | 19338355 |
| HuP-T3 | IC50 | = | 43000.0 | nM | 4.37 | Growth inhibition of human HUPT3 cells after 72 hrs by MTS assay | 19338355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23725591 | 10.1021/jm400511s | Glycogen synthase kinase-3 beta | 4 |
| 23725591 | 10.1021/jm400511s | Mus musculus | 2 |
| 23725591 | 10.1021/jm400511s | ADMET | 2 |
| 19338355 | 10.1021/jm801317h | Glycogen synthase kinase-3 beta | 1 |
| 19338355 | 10.1021/jm801317h | MIA PaCa-2 | 1 |
| 19338355 | 10.1021/jm801317h | BXPC-3 | 1 |
| 19338355 | 10.1021/jm801317h | HuP-T3 | 1 |
| 35390715 | 10.1016/j.ejmech.2022.114301 | Glycogen synthase kinase-3 beta | 1 |
| 26751161 | 10.1021/acs.jmedchem.5b01550 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine