Compound Detail
CHEMBL5426327
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Basic Information
| ChEMBL ID | CHEMBL5426327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMGYOUDTDJWTRW-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
2.62
ALogP
8
HBA
1
HBD
99.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.03
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.03 | 6.7225 | 94.0 | 4 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| VL51 CHEMBL5465458 | IC50 | 6.82 | 6.82 | 150.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Ki | = | 16.0 | nM | 7.8 | Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fu... | 36634458 |
| Unchecked | IC50 | = | 94.0 | nM | 7.03 | Inhibition of PI3K/mTOR signalling pathway in human SKOV3 cells harboring PI3Kal... | 36634458 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 125.0 | nM | 6.9 | Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-ter... | 36634458 |
| VL51 | IC50 | = | 150.1 | nM | 6.82 | Antiproliferative activity against human VL51 cells assessed as inhibition of ce... | 36634458 |
| Unchecked | IC50 | = | 195.2 | nM | 6.71 | Antiproliferative activity against human SSK41 cells assessed as inhibition of c... | 36634458 |
| Unchecked | IC50 | = | 199.0 | nM | 6.7 | Inhibition of PI3K/mTOR signalling pathway in human SKOV3 cells harboring PI3Kal... | 36634458 |
| Unchecked | IC50 | = | 353.5 | nM | 6.45 | Antiproliferative activity against human Karpas-1718 cells assessed as inhibitio... | 36634458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36634458 | 10.1016/j.ejmech.2022.115038 | Unchecked | 7 |
| 36634458 | 10.1016/j.ejmech.2022.115038 | VL51 | 2 |
| 36634458 | 10.1016/j.ejmech.2022.115038 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 36634458 | 10.1016/j.ejmech.2022.115038 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine