Compound Detail
CHEMBL4211181
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Basic Information
| ChEMBL ID | CHEMBL4211181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRONAJQPZWDYAR-ZDUSSCGKSA-N |
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.01
ALogP
8
HBA
2
HBD
114.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta CHEMBL3268 | IC50 | 8.3 | 7.8967 | 5.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.0 | mL.min-1.g-1 | Mus musculus |
| CL | 5.0 | mL.min-1.kg-1 | Mus musculus |
| F | 100.0 | % | Mus musculus |
| Fu | 0.09 | - | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4-kinase beta | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in ba... | 29952567 |
| Phosphatidylinositol 4-kinase beta | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in ba... | 29952567 |
| Phosphatidylinositol 4-kinase beta | IC50 | = | 37.0 | nM | 7.43 | Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treat... | 29952567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Mus musculus | 10 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | ADMET | 6 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 4-kinase beta | 4 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Salmonella typhimurium | 4 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | No relevant target | 3 |
| 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 | Escherichia coli | 1 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha | 1 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta | 1 |
| 29952567 | 10.1021/acs.jmedchem.8b00521 | Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma | 1 |
Data from ChEMBL 36 via Core Engine