Compound Detail
CHEMBL5431962
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Basic Information
| ChEMBL ID | CHEMBL5431962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFADNMXBCPZLOT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
18
PK Parameters
5
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 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 8.4 | 7.755 | 4.0 | 2 |
| Calcium/calmodulin-dependent protein kinase kinase 1 CHEMBL5256 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20554.04 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 27996.02 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 99935.16 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 1.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.52 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 19000.0 | nM | Rattus norvegicus |
| Cmax | 30000.0 | nM | Canis lupus familiaris |
| Cmax | 28000.0 | nM | Macaca fascicularis |
| F | 80.0 | % | Rattus norvegicus |
| F | 68.0 | % | Canis lupus familiaris |
| F | 95.0 | % | Macaca fascicularis |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| T1/2 | 20.0 | hr | Macaca fascicularis |
| Tmax | 3.0 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Canis lupus familiaris |
| Tmax | 1.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escheri... | 38009718 |
| Calcium/calmodulin-dependent protein kinase kinase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinas... | 38009718 |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 77.0 | nM | 7.11 | 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 | ADMET | 25 |
| 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 |
| 38009718 | 10.1021/acs.jmedchem.3c01137 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38009718 | 10.1021/acs.jmedchem.3c01137 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine