Compound Detail
CHEMBL566004
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Basic Information
| ChEMBL ID | CHEMBL566004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUXKCHHCFDLRBV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.92
ALogP
8
HBA
2
HBD
110.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DE... | 19896845 |
| NON-PROTEIN TARGET | IC50 | = | 1.2 | nM | 8.92 | Antiproliferative activity against PTEN deficient human MDA468 cells after 3 day... | 19896845 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 148.0 | nM | 6.83 | Binding affinity to PI3Kalpha by fluorescence polarization assay | 19896845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19896845 | 10.1016/j.bmcl.2009.10.096 | Serine/threonine-protein kinase mTOR | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | LNCaP | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | NON-PROTEIN TARGET | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | Unchecked | 1 |
| 19896845 | 10.1016/j.bmcl.2009.10.096 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine