Compound Detail
CHEMBL2057728
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Basic Information
| ChEMBL ID | CHEMBL2057728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDXSZXPYYXPVRA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
1.80
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Ki 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.29 | 7.29 | 51.2 | 1 |
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 | Ki | = | 7.0 | nM | 8.15 | Inhibition of mouse PI3Kalpha | 22749419 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 15.0 | nM | 7.82 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Unchecked | IC50 | = | 16.7 | nM | 7.78 | Inhibition of Akt phosphorylation at Ser437 in human BT20 cells | 22749419 |
| Serine/threonine-protein kinase mTOR | Ki | = | 51.2 | nM | 7.29 | Inhibition of human mTOR | 22749419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Liver microsomes | 1 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | No relevant target | 1 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Unchecked | 1 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Serine/threonine-protein kinase mTOR | 1 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine