Compound Detail
CHEMBL3699286
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CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H]4[C@@H](C3)OCCN4C3COC3)c2Cl)nn2c(C#N)cnc12
Basic Information
| ChEMBL ID | CHEMBL3699286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APRPPVBWMLGDJB-TZIWHRDSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
535.0
MW (Da)
2.37
ALogP
12
HBA
2
HBD
139.7
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 9.28 | 9.28 | 0.5 | 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 | = | 0.52 | nM | 9.28 | 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