Compound Detail
CHEMBL562165
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL562165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFFFBCOSXJNTAY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
4.74
ALogP
9
HBA
1
HBD
97.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 46.0 | nM | 7.34 | Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 c... | 19645448 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 631.0 | nM | 6.2 | Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based ... | 19645448 |
| LNCaP | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human LNCAP cells after 3 days by MTS assay | 19645448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19645448 | 10.1021/jm900851f | Serine/threonine-protein kinase mTOR | 1 |
| 19645448 | 10.1021/jm900851f | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19645448 | 10.1021/jm900851f | Unchecked | 1 |
| 19645448 | 10.1021/jm900851f | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine