Compound Detail
CHEMBL523435
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Basic Information
| ChEMBL ID | CHEMBL523435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBKILIGSDAQHSL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
516.3
MW (Da)
4.24
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.61 | 6.61 | 247.0 | 2 |
| HuP-T3 CHEMBL1075477 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 247.0 | nM | 6.61 | Inhibition of human GSK3-beta by scintillation counting | 19338355 |
| Glycogen synthase kinase-3 beta | IC50 | = | 247.0 | nM | 6.61 | Inhibition of GSK-3beta (unknown origin) | 37536264 |
| MIA PaCa-2 | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTS assay | 19338355 |
| HuP-T3 | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human HUPT3 cells after 72 hrs by MTS assay | 19338355 |
| BXPC-3 | IC50 | = | 900.0 | nM | 6.05 | Growth inhibition of human BxPC3 cells after 72 hrs by MTS assay | 19338355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19338355 | 10.1021/jm801317h | BXPC-3 | 3 |
| 19338355 | 10.1021/jm801317h | Glycogen synthase kinase-3 beta | 2 |
| 19338355 | 10.1021/jm801317h | Cyclin-dependent kinase 2 | 2 |
| 19338355 | 10.1021/jm801317h | MIA PaCa-2 | 1 |
| 19338355 | 10.1021/jm801317h | HuP-T3 | 1 |
| 19338355 | 10.1021/jm801317h | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 19338355 | 10.1021/jm801317h | RAC-gamma serine/threonine-protein kinase | 1 |
| 19338355 | 10.1021/jm801317h | Serine/threonine-protein kinase Chk1 | 1 |
| 19338355 | 10.1021/jm801317h | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 19338355 | 10.1021/jm801317h | Mitogen-activated protein kinase 3 | 1 |
| 19338355 | 10.1021/jm801317h | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 19338355 | 10.1021/jm801317h | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 37536264 | 10.1016/j.bmc.2023.117406 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine