Compound Detail
CHEMBL1669154
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O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CC1
Basic Information
| ChEMBL ID | CHEMBL1669154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUZWKYFHKYQPMO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.36
ALogP
8
HBA
1
HBD
93.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 95.5 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 8.0 | nM | 8.1 | Inhibition of DNA-PK | 21216595 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 70.0 | nM | 7.16 | Inhibition of PI3Kalpha after 80 mins | 21216595 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 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