Compound Detail
CHEMBL3699256
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COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3699256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEFHMRHUDXQSEF-CRAIPNDOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
2.13
ALogP
12
HBA
4
HBD
176.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 9.57 | 9.57 | 0.3 | 1 |
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 9.39 | 9.39 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha' | IC50 | = | 0.27 | nM | 9.57 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 0.41 | nM | 9.39 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 0.41 | nM | 9.39 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
Data from ChEMBL 36 via Core Engine