Compound Detail
CHEMBL1091359
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CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(C4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1091359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZQLHKIRUFFCBS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
4.38
ALogP
9
HBA
2
HBD
114.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| LNCaP CHEMBL612518 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.06 | 6.06 | 876.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.7 | nM | 9.15 | Inhibition of mTOR | 20223663 |
| LNCaP | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human LNCAP cells | 20223663 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 876.0 | nM | 6.06 | Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay | 20223663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20223663 | 10.1016/j.bmcl.2010.02.031 | ADMET | 2 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Serine/threonine-protein kinase mTOR | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Unchecked | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine