Compound Detail
CHEMBL3699268
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COC(=O)N[C@H]1CN(c2cc(C(F)F)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1OC
Basic Information
| ChEMBL ID | CHEMBL3699268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXZPMNQPVWGCAC-DOTOQJQBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
3.46
ALogP
11
HBA
3
HBD
141.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 8.42 | 8.42 | 3.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha' | IC50 | = | 1.17 | nM | 8.93 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 3.83 | nM | 8.42 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 3.83 | nM | 8.42 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
Data from ChEMBL 36 via Core Engine