Compound Detail
CHEMBL522760
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Basic Information
| ChEMBL ID | CHEMBL522760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IATKMBHPUAENLP-UHFFFAOYSA-N |
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
424.8
MW (Da)
4.29
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| HuP-T3 CHEMBL1075477 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 4.57 | 4.285 | 27200.0 | 2 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 4.33 | 4.33 | 46200.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 4.22 | 4.22 | 59500.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 4.21 | 4.21 | 61600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human GSK3-beta by scintillation counting | 19338355 |
| BXPC-3 | IC50 | = | 1000.0 | nM | 6.0 | Growth inhibition of human BxPC3 cells after 72 hrs by MTS assay | 19338355 |
| HuP-T3 | IC50 | = | 1000.0 | nM | 6.0 | Growth inhibition of human HUPT3 cells after 72 hrs by MTS assay | 19338355 |
| MIA PaCa-2 | IC50 | = | 3000.0 | nM | 5.52 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTS assay | 19338355 |
| Cyclin-dependent kinase 2 | IC50 | = | 27200.0 | nM | 4.57 | Inhibition of CDK2/Cyclin A | 19338355 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 46200.0 | nM | 4.33 | Inhibition of CDK1/Cyclin B | 19338355 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 59500.0 | nM | 4.22 | Inhibition of CDK4/Cyclin D1 | 19338355 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 61600.0 | nM | 4.21 | Inhibition of CDK5/P35 | 19338355 |
| Cyclin-dependent kinase 2 | IC50 | = | 99000.0 | nM | 4.0 | Inhibition of CDK2/Cyclin E | 19338355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19338355 | 10.1021/jm801317h | Cyclin-dependent kinase 2 | 2 |
| 19338355 | 10.1021/jm801317h | Cyclin-dependent kinase 5/CDK5 activator 1 | 2 |
| 19338355 | 10.1021/jm801317h | Glycogen synthase kinase-3 beta | 1 |
| 19338355 | 10.1021/jm801317h | Unchecked | 1 |
| 19338355 | 10.1021/jm801317h | MIA PaCa-2 | 1 |
| 19338355 | 10.1021/jm801317h | BXPC-3 | 1 |
| 19338355 | 10.1021/jm801317h | HuP-T3 | 1 |
| 19338355 | 10.1021/jm801317h | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 19338355 | 10.1021/jm801317h | Cyclin-dependent kinase 3 | 1 |
| 19338355 | 10.1021/jm801317h | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 19338355 | 10.1021/jm801317h | CDK6/cyclin D3 | 1 |
| 19338355 | 10.1021/jm801317h | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine