Compound Detail
CHEMBL3218579
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COc1ccc(C2=CC3C(C)=NC(N)=NC3N([C@H]3CC[C@H](OCCO)CC3)C2=O)cn1
Basic Information
| ChEMBL ID | CHEMBL3218579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYJHGGZORZZVEJ-OQJVAOMSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
1.37
ALogP
8
HBA
2
HBD
122.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.8 | 7.8 | 16.0 | 1 |
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 | Ki | = | 0.57 | nM | 9.24 | Inhibition of PI3Kalpha (unknown origin) | - |
| Serine/threonine-protein kinase mTOR | Ki | = | 16.0 | nM | 7.8 | Inhibition of mTOR (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20044A | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| - | 10.1039/C2MD20044A | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine