Compound Detail
CHEMBL5558917
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Basic Information
| ChEMBL ID | CHEMBL5558917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFMJCZROEBRWTB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
3.18
ALogP
6
HBA
2
HBD
77.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 4.01 | 4.01 | 96600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP ... | 39007759 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 20500.0 | nM | 4.69 | Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP... | 39007759 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 96600.0 | nM | 4.01 | Inhibition of human mTOR in presence of ATP | 39007759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39007759 | 10.1021/acs.jmedchem.4c01120 | Unchecked | 2 |
| 39007759 | 10.1021/acs.jmedchem.4c01120 | DNA-dependent protein kinase catalytic subunit | 1 |
| 39007759 | 10.1021/acs.jmedchem.4c01120 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 39007759 | 10.1021/acs.jmedchem.4c01120 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine