Compound Detail
CHEMBL4086439
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O=C(CC(=O)Nc1cccc(C(=O)O)c1)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4086439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLIJWIAVLBNVSF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4115984 |
| Active Moiety | CHEMBL4115984 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
4.33
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha CHEMBL3629 | Kd | 5.79 | 5.79 | 1640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha | Kd | = | 1640.0 | nM | 5.79 | Binding affinity to CK2alpha (unknown origin) by ITC | 28495381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28495381 | 10.1016/j.bmc.2017.04.037 | Casein kinase II subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine