Compound Detail
CHEMBL4217096
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Basic Information
| ChEMBL ID | CHEMBL4217096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFSGRYSHTMXMAJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
2.03
ALogP
8
HBA
2
HBD
109.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 7.29 | 7.285 | 51.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.g-1 | Mus musculus |
| CL | - | - | Mus musculus |
| F | - | % | Mus musculus |
| Fu | 0.61 | - | Mus musculus |
| t1/2 | - | - | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | IC50 | = | 51.0 | nM | 7.29 | Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in ba... | 29952567 |
| Phosphatidylinositol 4-kinase beta | IC50 | = | 53.0 | nM | 7.28 | Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treat... | 29952567 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human ERG by cell based automated patch clamp method | 29952567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Mus musculus | 23 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Unchecked | 8 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | ADMET | 6 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | No relevant target | 3 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Salmonella typhimurium | 3 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 4-kinase beta | 2 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Cytochrome P450 3A4 | 1 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 4-kinase type 2-alpha | 1 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 4-kinase type 2-beta | 1 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 4-kinase alpha | 1 |
Data from ChEMBL 36 via Core Engine