Compound Detail
CHEMBL493090
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Basic Information
| ChEMBL ID | CHEMBL493090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXHROJHHXVCFML-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
2.82
ALogP
8
HBA
1
HBD
73.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.1 | 5.1 | 7880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 31.0 | % | Mus musculus |
| F | 37.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressi... | 18754654 |
| A2780 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human A2780 cells with PIK3CA and PTEN mutati... | 18754654 |
| NON-PROTEIN TARGET | IC50 | = | 7880.0 | nM | 5.1 | Antiproliferative activity against PTEN-null human U87MG cells after 4 days by a... | 18754654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18754654 | 10.1021/jm800295d | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 18754654 | 10.1021/jm800295d | NON-PROTEIN TARGET | 1 |
| 18754654 | 10.1021/jm800295d | A2780 | 1 |
| 18754654 | 10.1021/jm800295d | Liver microsomes | 1 |
| 18754654 | 10.1021/jm800295d | ADMET | 1 |
| 18754654 | 10.1021/jm800295d | Mus musculus | 1 |
| 18754654 | 10.1021/jm800295d | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine