Compound Detail
CHEMBL3919649
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O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4cccc(OCC5=NCCN5)c4)nc23)N1
Basic Information
| ChEMBL ID | CHEMBL3919649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRDNKNMDOIXOCX-NVMNQCDNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
1.53
ALogP
9
HBA
4
HBD
134.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit beta CHEMBL2358 | IC50 | 7.31 | 6.57 | 48.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit beta | IC50 | = | 48.7 | nM | 7.31 | Inhibition Assay: 5 uM ATP: Test compounds dissolved and diluted in DMSO (2 μl) ... | - |
| Casein kinase II subunit beta | IC50 | = | 1474.8 | nM | 5.83 | Inhibition Assay: 5 uM ATP: Test compounds dissolved and diluted in DMSO (2 μl) ... | - |
Data from ChEMBL 36 via Core Engine