Compound Detail
CHEMBL1088972
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CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)nc(N5C[C@@H]6C[C@H]5CO6)n4)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1088972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHMSKBYACVOPGE-FWEHEUNISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
2.89
ALogP
10
HBA
2
HBD
111.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL1075134 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.46 | 3438.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 35.0 | nM | 7.46 | Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation afte... | 20227881 |
| LNCaP | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human LNCAP cells after 3 days by MTS assay | 20227881 |
| Unchecked | IC50 | = | 3438.0 | nM | 5.46 | Inhibition of PI3K assessed as PIP3 level after 20 mins by HTRF assay | 20227881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20227881 | 10.1016/j.bmcl.2010.02.045 | Unchecked | 2 |
| 20227881 | 10.1016/j.bmcl.2010.02.045 | Serine/threonine-protein kinase mTOR | 1 |
| 20227881 | 10.1016/j.bmcl.2010.02.045 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine