Compound Detail
CHEMBL4129843
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Basic Information
| ChEMBL ID | CHEMBL4129843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSRGGIJDLZOXCH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
4.79
ALogP
4
HBA
2
HBD
80.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL4295888 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 19.95 | nM | 7.7 | Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLA... | 29653895 |
| Glycogen synthase kinase-3 beta | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of GSK3beta (unknown origin) | 29653895 |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosph... | 29653895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Calcium/calmodulin-dependent protein kinase kinase 2 | 2 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | No relevant target | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Glycogen synthase kinase-3 beta | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Mitogen-activated protein kinase 8 | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
Data from ChEMBL 36 via Core Engine