Compound Detail
CHEMBL491859
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Basic Information
| ChEMBL ID | CHEMBL491859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMNDAEBGRVBJOA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
4.92
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.5 | 6.5 | 314.0 | 1 |
| HuP-T3 CHEMBL1075477 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 314.0 | nM | 6.5 | Inhibition of human GSK3-beta by scintillation counting | 19338355 |
| HuP-T3 | IC50 | = | 6000.0 | nM | 5.22 | Growth inhibition of human HUPT3 cells after 72 hrs by MTS assay | 19338355 |
| BXPC-3 | IC50 | = | 7000.0 | nM | 5.16 | Growth inhibition of human BxPC3 cells after 72 hrs by MTS assay | 19338355 |
| MIA PaCa-2 | IC50 | = | 17000.0 | nM | 4.77 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTS assay | 19338355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine