Compound Detail
CHEMBL1092039
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C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
Basic Information
| ChEMBL ID | CHEMBL1092039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANWOYUPFMOJPEZ-DNQXCXABSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
643.8
MW (Da)
3.80
ALogP
10
HBA
2
HBD
128.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL1075134 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| LNCaP CHEMBL612518 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.5 | nM | 9.3 | Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation afte... | 20223664 |
| LNCaP | IC50 | = | 1.0 | nM | 9.0 | Growth inhibition of human LNCAP cells after 3 days by MTS assay | 20223664 |
| NON-PROTEIN TARGET | IC50 | = | 5.0 | nM | 8.3 | Growth inhibition of human MDA468 cells after 3 days by MTS assay | 20223664 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 55.0 | nM | 7.26 | 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