Compound Detail
CHEMBL3699240
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COC(=O)N1CCC(N2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL3699240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXWVJFIBBTXSNG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
576.1
MW (Da)
3.19
ALogP
12
HBA
2
HBD
150.7
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 8.87 | 8.87 | 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 | = | 0.93 | nM | 9.03 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.35 | nM | 8.87 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.35 | nM | 8.87 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
Data from ChEMBL 36 via Core Engine