Compound Detail
CHEMBL3936684
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CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCc5cn(Cc6ccccc6)nn5)c4)c(C)nc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL3936684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMGGGLZEMLDQMP-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
658.2
MW (Da)
5.05
ALogP
11
HBA
2
HBD
141.2
PSA (Ų)
0.18
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Kd 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | Kd | 8.43 | 8.43 | 3.7 | 1 |
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 6.68 | 6.68 | 208.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | Kd | = | 3.7 | nM | 8.43 | Binding affinity to 6xHisGB1 tagged PI4KB (unknown origin) expressed in Escheric... | 28004946 |
| Phosphatidylinositol 4-kinase beta | IC50 | = | 208.5 | nM | 6.68 | 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 | 2 |
Data from ChEMBL 36 via Core Engine