Compound Detail
CHEMBL3699242
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[C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC(NC5CC(F)(F)C5)CC4)c3Cl)nn12
Basic Information
| ChEMBL ID | CHEMBL3699242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYSJRRDTYYORJY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
539.0
MW (Da)
4.87
ALogP
9
HBA
3
HBD
110.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 8.86 | 8.86 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha' | IC50 | = | 0.7 | nM | 9.15 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.37 | nM | 8.86 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.37 | nM | 8.86 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
Data from ChEMBL 36 via Core Engine