Compound Detail
CHEMBL1091356
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1091356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUBPQLLMMSZSGD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
4.61
ALogP
9
HBA
2
HBD
125.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| LNCaP CHEMBL612518 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.9 | 5.9 | 1256.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16654.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.0083 | mL.min-1.kg-1 | Homo sapiens |
| CL | 5.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 3.4 | hr | Mus musculus |
| Vd | 1.3 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.46 | nM | 9.34 | Inhibition of mTOR | 20223663 |
| LNCaP | IC50 | = | 0.9 | nM | 9.05 | Antiproliferative activity against human LNCAP cells | 20223663 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 148.0 | nM | 6.83 | Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay | 20223663 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 1256.0 | nM | 5.9 | Inhibition of PI3Kgamma | 20223663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Unchecked | 32 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Mus musculus | 8 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | ADMET | 3 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Hepatocyte | 2 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Serine/threonine-protein kinase Chk1 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Mitogen-activated protein kinase 14 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | MAP kinase-activated protein kinase 2 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | NON-PROTEIN TARGET | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Tyrosine-protein kinase HCK | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Mitogen-activated protein kinase kinase kinase kinase 2 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Tyrosine-protein kinase Fyn | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Mitogen-activated protein kinase 1 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Casein kinase I isoform gamma-1 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Serine/threonine-protein kinase mTOR | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Aurora kinase B | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Tyrosine-protein kinase ABL1 | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 20223663 | 10.1016/j.bmcl.2010.02.031 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine