Compound Detail
CHEMBL3699259
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N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@@H](NC(=O)OC3COC3)[C@H](O)C2)c1
Basic Information
| ChEMBL ID | CHEMBL3699259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHQWLOYGKGHCMN-YLJYHZDGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
565.0
MW (Da)
1.90
ALogP
13
HBA
4
HBD
185.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 9.59 | 9.59 | 0.3 | 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 | = | 0.26 | nM | 9.59 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.36 | nM | 8.87 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 1.36 | nM | 8.87 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
Data from ChEMBL 36 via Core Engine