Compound Detail
CHEMBL5559388
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Basic Information
| ChEMBL ID | CHEMBL5559388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJFQDQYUIAHKRJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
4.59
ALogP
7
HBA
1
HBD
84.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 8.67 | 8.67 | 2.1 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.52 | 6.52 | 302.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 2.12 | nM | 8.67 | 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 | = | 302.0 | nM | 6.52 | Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP... | 39007759 |
| Unchecked | IC50 | = | 370.0 | nM | 6.43 | Induction of radiosensitization against human HCT116/54C cells assessed as poten... | 39007759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39007759 | 10.1021/acs.jmedchem.4c01120 | Unchecked | 3 |
| 39007759 | 10.1021/acs.jmedchem.4c01120 | ADMET | 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 |
| 39007759 | 10.1021/acs.jmedchem.4c01120 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine