Compound Detail
CHEMBL4127977
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Basic Information
| ChEMBL ID | CHEMBL4127977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOIQVEVFDNZKNF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.37
ALogP
4
HBA
3
HBD
117.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL4295888 | IC50 | 5.5 | 5.5 | 3162.3 | 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 | = | 12.59 | nM | 7.9 | Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLA... | 29653895 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 158.49 | nM | 6.8 | Inhibition of IKK1 (unknown origin) | 29653895 |
| Mitogen-activated protein kinase 8 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of JNK1 (unknown origin) | 29653895 |
| Insulin receptor | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of INSR (unknown origin) | 29653895 |
| Calcium/calmodulin-dependent protein kinase kinase 2 | IC50 | = | 3162.28 | nM | 5.5 | 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 | Mitogen-activated protein kinase 8 | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 29653895 | 10.1016/j.bmcl.2018.03.034 | Insulin receptor | 1 |
Data from ChEMBL 36 via Core Engine