Compound Detail
CHEMBL3699285
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[C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CCC(NC[C@@H](C)O)CC4)c3Cl)nn12
Basic Information
| ChEMBL ID | CHEMBL3699285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWWDSLVZIXRDDE-CQSZACIVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
495.0
MW (Da)
3.31
ALogP
10
HBA
4
HBD
130.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 8.88 | 8.88 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha' | IC50 | = | 0.61 | nM | 9.21 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.33 | nM | 8.88 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.33 | nM | 8.88 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
Data from ChEMBL 36 via Core Engine