Compound Detail
CHEMBL1669162
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NC(=O)COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL1669162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRYHBUTVWHDFLY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
1.43
ALogP
9
HBA
2
HBD
136.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of PI3Kalpha after 80 mins | 21216595 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of DNA-PK | 21216595 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21216595 | 10.1016/j.bmcl.2010.12.047 | DNA-dependent protein kinase catalytic subunit | 1 |
| 21216595 | 10.1016/j.bmcl.2010.12.047 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine