Compound Detail
CHEMBL4126413
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Basic Information
| ChEMBL ID | CHEMBL4126413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFYPEDIALDMLKG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
396.9
MW (Da)
4.77
ALogP
5
HBA
2
HBD
90.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.7 | 4.7 | 19952.6 | 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 | = | 1584.89 | nM | 5.8 | Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLA... | 29653895 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 6309.57 | nM | 5.2 | Inhibition of PI3Kgamma (unknown origin) | 29653895 |
| Glycogen synthase kinase-3 beta | IC50 | = | 19952.62 | nM | 4.7 | Inhibition of GSK3beta (unknown origin) | 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