Compound Detail
CHEMBL1092046
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CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1092046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYYATPJQKLXUAP-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
4.47
ALogP
9
HBA
2
HBD
125.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL1075134 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
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 rat brain mTOR assessed as p70S6k-GST protein phosphorylation afte... | 20223664 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 90.0 | nM | 7.05 | Inhibition of PI3Kalpha assessed as PIP3 accumulation after 24 mins by HTRF assa... | 20223664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20223664 | 10.1016/j.bmcl.2010.02.029 | Serine/threonine-protein kinase mTOR | 1 |
| 20223664 | 10.1016/j.bmcl.2010.02.029 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20223664 | 10.1016/j.bmcl.2010.02.029 | Unchecked | 1 |
| 20223664 | 10.1016/j.bmcl.2010.02.029 | LNCaP | 1 |
| 20223664 | 10.1016/j.bmcl.2010.02.029 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine