Compound Detail
CHEMBL3974986
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C#CCNS(=O)(=O)c1cc(-c2c(C)nc3c(NCc4ccnc(CC)c4)cc(Cl)nn23)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL3974986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPGHLFVYKKJTMH-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
525.0
MW (Da)
3.85
ALogP
8
HBA
2
HBD
110.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.87
Kd 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | Kd | 8.21 | 8.21 | 6.1 | 1 |
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | Kd | = | 6.1 | nM | 8.21 | Binding affinity to 6xHisGB1 tagged PI4KB (unknown origin) expressed in Escheric... | 28004946 |
| Phosphatidylinositol 4-kinase beta | IC50 | = | 13.4 | nM | 7.87 | Inhibition of 6xHisGB1 tagged PI4KB (unknown origin) expressed in Escherichia co... | 28004946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28004946 | 10.1021/acs.jmedchem.6b01466 | Phosphatidylinositol 4-kinase beta | 3 |
Data from ChEMBL 36 via Core Engine