Compound Detail
CHEMBL221360
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Basic Information
| ChEMBL ID | CHEMBL221360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMVNFJCUHHTZQU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.7
MW (Da)
3.91
ALogP
1
HBA
2
HBD
48.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Ki 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II CHEMBL2095191 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Casein kinase II CHEMBL2095191 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II | Ki | = | 150.0 | nM | 6.82 | Inhibition of CK2 | 15566294 |
| Unchecked | Ki | = | 180.0 | nM | 6.75 | Inhibition of rat liver Casein kinase 2 | 19748274 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 270.0 | nM | 6.57 | Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) e... | 30004704 |
| Casein kinase II | IC50 | = | 360.0 | nM | 6.44 | Inhibition of CK2 | 15566294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566294 | 10.1021/jm049854a | Casein kinase II | 2 |
| 19748274 | 10.1016/j.bmc.2009.08.047 | Unchecked | 1 |
| 30004704 | 10.1021/acs.jmedchem.8b00305 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine