Compound Detail
CHEMBL1091712
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C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
Basic Information
| ChEMBL ID | CHEMBL1091712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKVNJQGTRMCVSV-YJIDBOMVSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
627.8
MW (Da)
4.31
ALogP
10
HBA
2
HBD
111.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| LNCaP CHEMBL612518 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.35 | 6.35 | 443.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.9 | nM | 9.05 | Inhibition of mTOR | 20223663 |
| LNCaP | IC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against human LNCAP cells | 20223663 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 443.0 | nM | 6.35 | Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay | 20223663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20223663 | 10.1016/j.bmcl.2010.02.031 | ADMET | 2 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Serine/threonine-protein kinase mTOR | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Unchecked | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine