Compound Detail
CHEMBL5397685
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Basic Information
| ChEMBL ID | CHEMBL5397685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJIRZGFXJJLMOT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
4.66
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 1 CHEMBL5256 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 7.3 | 7.2 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinas... | 38009718 |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escheri... | 38009718 |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of CaMKK2 in LKB1 null human A-427 cells assessed as inhibition of AM... | 38009718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38009718 | 10.1021/acs.jmedchem.3c01137 | Calcium/calmodulin-dependent protein kinase kinase 2 | 2 |
| 38009718 | 10.1021/acs.jmedchem.3c01137 | Calcium/calmodulin-dependent protein kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine