Compound Detail
CHEMBL4444773
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Basic Information
| ChEMBL ID | CHEMBL4444773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAGHFBUEKMPCBS-CQSZACIVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
1.26
ALogP
9
HBA
1
HBD
112.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 501.19 | nM | 6.3 | Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... | 31855425 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... | 31855425 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 12589.25 | nM | 4.9 | Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... | 31855425 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 12589.25 | nM | 4.9 | Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... | 31855425 |
| PI3K p110 beta/p85 alpha | IC50 | = | 31622.78 | nM | 4.5 | Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... | 31855425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31855425 | 10.1021/acs.jmedchem.9b01585 | ADMET | 2 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | PI3-kinase p110-delta/p85-alpha | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | PI3K p110 beta/p85 alpha | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine