Compound Detail
CHEMBL2057729
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Basic Information
| ChEMBL ID | CHEMBL2057729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJHXTZUQHWPNKV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
2.09
ALogP
7
HBA
1
HBD
95.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.75 | 176.0 | 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 | = | 26.0 | nM | 7.58 | Inhibition of mouse PI3Kalpha | 22749419 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 56.0 | nM | 7.25 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Unchecked | IC50 | = | 176.0 | nM | 6.75 | Inhibition of Akt phosphorylation at Ser437 in human BT20 cells | 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