Compound Detail
CHEMBL510164
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Basic Information
| ChEMBL ID | CHEMBL510164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXLAEKOWCYJOKK-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.90
ALogP
6
HBA
1
HBD
58.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.7 | 8.0633 | 2.0 | 3 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Mus musculus |
| F | - | % | 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 | = | 2.0 | nM | 8.7 | Inhibition of PI3K p110alpha (unknown origin) | 25387153 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressi... | 18754654 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 41.0 | nM | 7.39 | Inhibition of PI3Kalpha | 19897362 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 49.0 | nM | 7.31 | Inhibition of mTOR | 19897362 |
| A2780 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human A2780 cells with PIK3CA and PTEN mutati... | 18754654 |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against PTEN-null human U87MG cells after 4 days by a... | 18754654 |
| LNCaP | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human LNCAP cells | 19897362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18754654 | 10.1021/jm800295d | ADMET | 1 |
| 18754654 | 10.1021/jm800295d | Liver microsomes | 1 |
| 18754654 | 10.1021/jm800295d | Mus musculus | 1 |
| 18754654 | 10.1021/jm800295d | Rattus norvegicus | 1 |
| 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 |
| 19897362 | 10.1016/j.bmcl.2009.10.075 | Serine/threonine-protein kinase mTOR | 1 |
| 19897362 | 10.1016/j.bmcl.2009.10.075 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19897362 | 10.1016/j.bmcl.2009.10.075 | Unchecked | 1 |
| 19897362 | 10.1016/j.bmcl.2009.10.075 | LNCaP | 1 |
| 25387153 | 10.1021/jm501026z | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine