Compound Detail
CHEMBL3981518
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O=C1NC(=O)/C(=C/c2cnn3c([S+]([O-])Cc4ccccc4)cc(-c4cccc(Cl)c4)nc23)N1
Basic Information
| ChEMBL ID | CHEMBL3981518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQIJPCMGEFWSFF-GRSHGNNSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
477.9
MW (Da)
3.54
ALogP
6
HBA
2
HBD
111.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit beta CHEMBL2358 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit beta | IC50 | = | 209.0 | nM | 6.68 | Inhibition Assay: 5 uM ATP: Test compounds dissolved and diluted in DMSO (2 μl) ... | - |
Data from ChEMBL 36 via Core Engine