Compound Detail
CHEMBL4455633
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Basic Information
| ChEMBL ID | CHEMBL4455633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKMZWHRTQLNOCF-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
4.27
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
Kd 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma CHEMBL1770034 | Kd | 8.47 | 8.47 | 3.4 | 1 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha CHEMBL1795194 | IC50 | 5.7 | 5.7 | 2000.0 | 2 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 beta CHEMBL5667 | IC50 | 5.03 | 4.845 | 9400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma | Kd | = | 3.4 | nM | 8.47 | Binding affinity to human PI5P4IKgamma | 32298120 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for ... | 32298120 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of PI5P4Kalpha (unknown origin) by bioluminescent assay | 35148092 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 beta | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1... | 32298120 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 beta | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of PI5P4Kbeta (unknown origin) by fluorescence polarization assay | 35148092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32298120 | 10.1021/acs.jmedchem.0c00227 | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta | 2 |
| 32298120 | 10.1021/acs.jmedchem.0c00227 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | 2 |
| 32298120 | 10.1021/acs.jmedchem.0c00227 | No relevant target | 2 |
| 32298120 | 10.1021/acs.jmedchem.0c00227 | ADMET | 1 |
| 32298120 | 10.1021/acs.jmedchem.0c00227 | Activin receptor type-2B | 1 |
| 32298120 | 10.1021/acs.jmedchem.0c00227 | TGF-beta receptor type-2 | 1 |
| 32298120 | 10.1021/acs.jmedchem.0c00227 | Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma | 1 |
| 32298120 | 10.1021/acs.jmedchem.0c00227 | Activin receptor type-2A | 1 |
| 35148092 | 10.1021/acs.jmedchem.1c01819 | Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma | 1 |
| 35148092 | 10.1021/acs.jmedchem.1c01819 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | 1 |
| 35148092 | 10.1021/acs.jmedchem.1c01819 | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta | 1 |
Data from ChEMBL 36 via Core Engine